[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate

C326H494FN33O71S4 — CID 158724608

IUPAC[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)C(CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(C)cc1C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(F)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc2cc(OC)ccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C84H124N8O18S.C81H125N9O18S.C81H124N8O17S.C80H121FN8O18S/c1-17-53(8)77(90(13)81(103)64(51(4)5)42-68(95)76(52(6)7)89(11)12)70(107-15)43-74(99)92-47-62(41-66(92)78(108-16)54(9)79(101)87-46-69(96)59-31-30-58-39-61(106-14)33-32-57(58)38-59)110-83(105)109-48-56-28-26-55(27-29-56)37-67(94)65(24-20-21-25-72(85)97)88-80(102)63(50(2)3)40-60(93)23-19-18-22-36-91-75(100)44-71(82(91)104)111-49-84(34-35-84)45-73(98)86-10;1-18-51(8)74(88(13)78(101)59(49(4)5)40-63(93)73(50(6)7)87(11)12)67(106-16)41-71(97)90-45-56(38-61(90)75(107-17)52(9)76(99)84-44-64(94)55-31-32-65(104-14)66(37-55)105-15)85-80(103)108-46-54-29-27-53(28-30-54)36-62(92)60(25-21-22-26-69(82)95)86-77(100)58(48(2)3)39-57(91)24-20-19-23-35-89-72(98)42-68(79(89)102)109-47-81(33-34-81)43-70(96)83-10;1-18-52(9)74(87(15)78(100)61(49(4)5)40-65(92)73(50(6)7)86(13)14)67(103-16)41-71(96)89-45-58(39-63(89)75(104-17)54(11)76(98)84-44-66(93)59-32-27-51(8)36-53(59)10)106-80(102)105-46-56-30-28-55(29-31-56)37-64(91)62(25-21-22-26-69(82)94)85-77(99)60(48(2)3)38-57(90)24-20-19-23-35-88-72(97)42-68(79(88)101)107-47-81(33-34-81)43-70(95)83-12;1-17-50(8)73(87(13)77(100)58(48(4)5)39-63(92)72(49(6)7)86(11)12)66(104-15)40-70(96)89-44-56(38-61(89)74(105-16)51(9)75(98)84-43-64(93)54-30-31-65(103-14)59(81)36-54)107-79(102)106-45-53-28-26-52(27-29-53)35-62(91)60(24-20-21-25-68(82)94)85-76(99)57(47(2)3)37-55(90)23-19-18-22-34-88-71(97)41-67(78(88)101)108-46-80(32-33-80)42-69(95)83-10/h26-33,38-39,50-54,62-66,70-71,76-78H,17-25,34-37,40-49H2,1-16H3,(H2,85,97)(H,86,98)(H,87,101)(H,88,102);27-32,37,48-52,56,58-61,67-68,73-75H,18-26,33-36,38-47H2,1-17H3,(H2,82,95)(H,83,96)(H,84,99)(H,85,103)(H,86,100);27-32,36,48-50,52,54,58,60-63,67-68,73-75H,18-26,33-35,37-47H2,1-17H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99);26-31,36,47-51,56-58,60-61,66-67,72-74H,17-25,32-35,37-46H2,1-16H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99)/t53-,54+,62-,63-,64-,65-,66-,70+,71?,76-,77-,78+;51-,52+,56-,58?,59-,60-,61-,67+,68?,73-,74-,75+;52-,54+,58-,60-,61-,62-,63-,67+,68?,73-,74-,75+;50-,51+,56-,57-,58-,60-,61-,66+,67?,72-,73-,74+/m0000/s1
InChIKeyIKIMKDJXRNZDPG-SYMKSFGHSA-N
MW6158.96 g/mol
LogP34.58
Rot. Bonds196

About [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate

[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate (PubChem CID 158724608) has the molecular formula C326H494FN33O71S4 and a molecular weight of 6158.96 g/mol. Its IUPAC name is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Name[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate
PubChem CID158724608
Molecular FormulaC326H494FN33O71S4
Molecular Weight6158.96 g/mol
Exact Mass6154.49
IUPAC Name[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)C(CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(C)cc1C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(F)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc2cc(OC)ccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C84H124N8O18S.C81H125N9O18S.C81H124N8O17S.C80H121FN8O18S/c1-17-53(8)77(90(13)81(103)64(51(4)5)42-68(95)76(52(6)7)89(11)12)70(107-15)43-74(99)92-47-62(41-66(92)78(108-16)54(9)79(101)87-46-69(96)59-31-30-58-39-61(106-14)33-32-57(58)38-59)110-83(105)109-48-56-28-26-55(27-29-56)37-67(94)65(24-20-21-25-72(85)97)88-80(102)63(50(2)3)40-60(93)23-19-18-22-36-91-75(100)44-71(82(91)104)111-49-84(34-35-84)45-73(98)86-10;1-18-51(8)74(88(13)78(101)59(49(4)5)40-63(93)73(50(6)7)87(11)12)67(106-16)41-71(97)90-45-56(38-61(90)75(107-17)52(9)76(99)84-44-64(94)55-31-32-65(104-14)66(37-55)105-15)85-80(103)108-46-54-29-27-53(28-30-54)36-62(92)60(25-21-22-26-69(82)95)86-77(100)58(48(2)3)39-57(91)24-20-19-23-35-89-72(98)42-68(79(89)102)109-47-81(33-34-81)43-70(96)83-10;1-18-52(9)74(87(15)78(100)61(49(4)5)40-65(92)73(50(6)7)86(13)14)67(103-16)41-71(96)89-45-58(39-63(89)75(104-17)54(11)76(98)84-44-66(93)59-32-27-51(8)36-53(59)10)106-80(102)105-46-56-30-28-55(29-31-56)37-64(91)62(25-21-22-26-69(82)94)85-77(99)60(48(2)3)38-57(90)24-20-19-23-35-88-72(97)42-68(79(88)101)107-47-81(33-34-81)43-70(95)83-12;1-17-50(8)73(87(13)77(100)58(48(4)5)39-63(92)72(49(6)7)86(11)12)66(104-15)40-70(96)89-44-56(38-61(89)74(105-16)51(9)75(98)84-43-64(93)54-30-31-65(103-14)59(81)36-54)107-79(102)106-45-53-28-26-52(27-29-53)35-62(91)60(24-20-21-25-68(82)94)85-76(99)57(47(2)3)37-55(90)23-19-18-22-34-88-71(97)41-67(78(88)101)108-46-80(32-33-80)42-69(95)83-10/h26-33,38-39,50-54,62-66,70-71,76-78H,17-25,34-37,40-49H2,1-16H3,(H2,85,97)(H,86,98)(H,87,101)(H,88,102);27-32,37,48-52,56,58-61,67-68,73-75H,18-26,33-36,38-47H2,1-17H3,(H2,82,95)(H,83,96)(H,84,99)(H,85,103)(H,86,100);27-32,36,48-50,52,54,58,60-63,67-68,73-75H,18-26,33-35,37-47H2,1-17H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99);26-31,36,47-51,56-58,60-61,66-67,72-74H,17-25,32-35,37-46H2,1-16H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99)/t53-,54+,62-,63-,64-,65-,66-,70+,71?,76-,77-,78+;51-,52+,56-,58?,59-,60-,61-,67+,68?,73-,74-,75+;52-,54+,58-,60-,61-,62-,63-,67+,68?,73-,74-,75+;50-,51+,56-,57-,58-,60-,61-,66+,67?,72-,73-,74+/m0000/s1
InChIKeyIKIMKDJXRNZDPG-SYMKSFGHSA-N
XLogP34.58
TPSA1375.32 Ų
H-Bond Donors17
H-Bond Acceptors79
Rotatable Bonds196
Heavy Atoms435
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006158.96
LogP ≤ 534.58
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1079

Analyze [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 159224876
(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 147513088
[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
CID 153182488
2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 158253937
[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate
CID 158039029
[4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
CID 149054494
(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 118594471
[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate
CID 118594348
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate
CID 90275499
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 172918189
bis((2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-3-methyl-2-[3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide);(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161038583
(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90275333

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate?
The IUPAC name of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate (CID 158724608) is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate?
The canonical SMILES for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)C(CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(C)cc1C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(F)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc2cc(OC)ccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate?
The InChIKey is IKIMKDJXRNZDPG-SYMKSFGHSA-N. The full InChI is InChI=1S/C84H124N8O18S.C81H125N9O18S.C81H124N8O17S.C80H121FN8O18S/c1-17-53(8)77(90(13)81(103)64(51(4)5)42-68(95)76(52(6)7)89(11)12)70(107-15)43-74(99)92-47-62(41-66(92)78(108-16)54(9)79(101)87-46-69(96)59-31-30-58-39-61(106-14)33-32-57(58)38-59)110-83(105)109-48-56-28-26-55(27-29-56)37-67(94)65(24-20-21-25-72(85)97)88-80(102)63(50(2)3)40-60(93)23-19-18-22-36-91-75(100)44-71(82(91)104)111-49-84(34-35-84)45-73(98)86-10;1-18-51(8)74(88(13)78(101)59(49(4)5)40-63(93)73(50(6)7)87(11)12)67(106-16)41-71(97)90-45-56(38-61(90)75(107-17)52(9)76(99)84-44-64(94)55-31-32-65(104-14)66(37-55)105-15)85-80(103)108-46-54-29-27-53(28-30-54)36-62(92)60(25-21-22-26-69(82)95)86-77(100)58(48(2)3)39-57(91)24-20-19-23-35-89-72(98)42-68(79(89)102)109-47-81(33-34-81)43-70(96)83-10;1-18-52(9)74(87(15)78(100)61(49(4)5)40-65(92)73(50(6)7)86(13)14)67(103-16)41-71(96)89-45-58(39-63(89)75(104-17)54(11)76(98)84-44-66(93)59-32-27-51(8)36-53(59)10)106-80(102)105-46-56-30-28-55(29-31-56)37-64(91)62(25-21-22-26-69(82)94)85-77(99)60(48(2)3)38-57(90)24-20-19-23-35-88-72(97)42-68(79(88)101)107-47-81(33-34-81)43-70(95)83-12;1-17-50(8)73(87(13)77(100)58(48(4)5)39-63(92)72(49(6)7)86(11)12)66(104-15)40-70(96)89-44-56(38-61(89)74(105-16)51(9)75(98)84-43-64(93)54-30-31-65(103-14)59(81)36-54)107-79(102)106-45-53-28-26-52(27-29-53)35-62(91)60(24-20-21-25-68(82)94)85-76(99)57(47(2)3)37-55(90)23-19-18-22-34-88-71(97)41-67(78(88)101)108-46-80(32-33-80)42-69(95)83-10/h26-33,38-39,50-54,62-66,70-71,76-78H,17-25,34-37,40-49H2,1-16H3,(H2,85,97)(H,86,98)(H,87,101)(H,88,102);27-32,37,48-52,56,58-61,67-68,73-75H,18-26,33-36,38-47H2,1-17H3,(H2,82,95)(H,83,96)(H,84,99)(H,85,103)(H,86,100);27-32,36,48-50,52,54,58,60-63,67-68,73-75H,18-26,33-35,37-47H2,1-17H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99);26-31,36,47-51,56-58,60-61,66-67,72-74H,17-25,32-35,37-46H2,1-16H3,(H2,82,94)(H,83,95)(H,84,98)(H,85,99)/t53-,54+,62-,63-,64-,65-,66-,70+,71?,76-,77-,78+;51-,52+,56-,58?,59-,60-,61-,67+,68?,73-,74-,75+;52-,54+,58-,60-,61-,62-,63-,67+,68?,73-,74-,75+;50-,51+,56-,57-,58-,60-,61-,66+,67?,72-,73-,74+/m0000/s1.
What are the key properties of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate?
[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate has a molecular weight of 6158.96 g/mol, XLogP of 34.58, 196 rotatable bonds, 17 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]carbamate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate;[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl [(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 158724608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).