(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C258H332N26O42 — CID 167671164

IUPAC(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(CNC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c(C)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.CN[C@H](C(=O)N[C@H](CN(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1
InChIInChI=1S/C69H90N8O11.C67H83N5O12.C64H82N8O11.C58H77N5O8/c1-42(2)54(38-53(78)32-33-59(80)77-40-51-21-15-14-19-48(51)28-29-49-20-16-17-23-56(49)77)62(81)74-55(22-18-34-72-66(70)86)58(79)37-46-24-26-47(27-25-46)41-88-67(87)73-39-50-30-31-52(35-44(50)5)69(10,11)60(71-12)63(82)75-61(68(7,8)9)64(83)76(13)57(43(3)4)36-45(6)65(84)85;1-41(2)52(38-51(73)30-32-57(75)72-39-49-21-14-13-19-47(49)28-29-48-20-15-16-23-54(48)72)62(79)69-53(31-33-58(76)77)56(74)36-44-24-26-45(27-25-44)40-84-59(78)37-46-18-17-22-50(35-46)67(9,10)60(68-11)63(80)70-61(66(6,7)8)64(81)71(12)55(42(3)4)34-43(5)65(82)83;1-39(2)51(35-41(5)61(80)81)71(12)37-52(63(6,7)8)69-60(79)57(65-11)64(9,10)46-25-29-48(30-26-46)67-62(82)83-38-42-21-27-47(28-22-42)66-58(77)49(31-34-55(75)76)68-59(78)56(40(3)4)70-53(73)32-33-54(74)72-36-45-19-14-13-17-43(45)23-24-44-18-15-16-20-50(44)72;1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h14-17,19-21,23-27,30-31,35-36,42-43,54-55,57,60-61,71H,18,22,32-34,37-41H2,1-13H3,(H,73,87)(H,74,81)(H,75,82)(H,84,85)(H3,70,72,86);13-27,34-35,41-42,52-53,55,60-61,68H,30-33,36-40H2,1-12H3,(H,69,79)(H,70,80)(H,76,77)(H,82,83);13-22,25-30,35,39-40,49,51-52,56-57,65H,31-34,36-38H2,1-12H3,(H,66,77)(H,67,82)(H,68,78)(H,69,79)(H,70,73)(H,75,76)(H,80,81);14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b45-36+;43-34+;41-35+;38-31+/t54-,55-,57-,60-,61+;52-,53-,55+,60+,61+;49-,51+,52+,56-,57+;39-,46-,48+,51-,52+/m0000/s1
InChIKeyUDBNRUURXCJCKS-JZTSEDFFSA-N
MW4469.63 g/mol
LogP32.56
Rot. Bonds106

About (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 167671164) has the molecular formula C258H332N26O42 and a molecular weight of 4469.63 g/mol. Its IUPAC name is (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID167671164
Molecular FormulaC258H332N26O42
Molecular Weight4469.63 g/mol
Exact Mass4466.46
IUPAC Name(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(CNC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c(C)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.CN[C@H](C(=O)N[C@H](CN(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1
InChIInChI=1S/C69H90N8O11.C67H83N5O12.C64H82N8O11.C58H77N5O8/c1-42(2)54(38-53(78)32-33-59(80)77-40-51-21-15-14-19-48(51)28-29-49-20-16-17-23-56(49)77)62(81)74-55(22-18-34-72-66(70)86)58(79)37-46-24-26-47(27-25-46)41-88-67(87)73-39-50-30-31-52(35-44(50)5)69(10,11)60(71-12)63(82)75-61(68(7,8)9)64(83)76(13)57(43(3)4)36-45(6)65(84)85;1-41(2)52(38-51(73)30-32-57(75)72-39-49-21-14-13-19-47(49)28-29-48-20-15-16-23-54(48)72)62(79)69-53(31-33-58(76)77)56(74)36-44-24-26-45(27-25-44)40-84-59(78)37-46-18-17-22-50(35-46)67(9,10)60(68-11)63(80)70-61(66(6,7)8)64(81)71(12)55(42(3)4)34-43(5)65(82)83;1-39(2)51(35-41(5)61(80)81)71(12)37-52(63(6,7)8)69-60(79)57(65-11)64(9,10)46-25-29-48(30-26-46)67-62(82)83-38-42-21-27-47(28-22-42)66-58(77)49(31-34-55(75)76)68-59(78)56(40(3)4)70-53(73)32-33-54(74)72-36-45-19-14-13-17-43(45)23-24-44-18-15-16-20-50(44)72;1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h14-17,19-21,23-27,30-31,35-36,42-43,54-55,57,60-61,71H,18,22,32-34,37-41H2,1-13H3,(H,73,87)(H,74,81)(H,75,82)(H,84,85)(H3,70,72,86);13-27,34-35,41-42,52-53,55,60-61,68H,30-33,36-40H2,1-12H3,(H,69,79)(H,70,80)(H,76,77)(H,82,83);13-22,25-30,35,39-40,49,51-52,56-57,65H,31-34,36-38H2,1-12H3,(H,66,77)(H,67,82)(H,68,78)(H,69,79)(H,70,73)(H,75,76)(H,80,81);14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b45-36+;43-34+;41-35+;38-31+/t54-,55-,57-,60-,61+;52-,53-,55+,60+,61+;49-,51+,52+,56-,57+;39-,46-,48+,51-,52+/m0000/s1
InChIKeyUDBNRUURXCJCKS-JZTSEDFFSA-N
XLogP32.56
TPSA968.83 Ų
H-Bond Donors24
H-Bond Acceptors41
Rotatable Bonds106
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004469.63
LogP ≤ 532.56
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1041

Analyze (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161168511
(E,4S)-4-[[(2S)-2-[[3-[5-[2-[[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 167668509
(E,4S)-4-[[(2S)-2-[[(2R)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 166028118
(E,4S)-4-[[(2S)-2-[[(2S)-3-[5-[2-[[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[6-[2-[[4-[[(2R,5S)-5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 167688485
(E,4S)-4-[[(2S)-2-[[3-[4-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 155401976
(E,4S)-4-[[(2S)-2-[[3-[6-[[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122467588
(E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158117725
(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[[4-[[(2S)-2-[[(2S)-2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 145131388
(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[2-[[4-[[(2R,5S)-5-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;6-[2-[3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]propanoylamino]-4-[[2-[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]acetyl]oxymethyl]-6-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 161014890
(E)-4-[[2-[[3-[3-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 170930313
(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 159193211
(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-4,9-dioxo-2-propan-2-yl-9-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)nonanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;propane
CID 160956222

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 167671164) is (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(CNC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c(C)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.CN[C@H](C(=O)N[C@H](CN(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.
What is the InChIKey of (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is UDBNRUURXCJCKS-JZTSEDFFSA-N. The full InChI is InChI=1S/C69H90N8O11.C67H83N5O12.C64H82N8O11.C58H77N5O8/c1-42(2)54(38-53(78)32-33-59(80)77-40-51-21-15-14-19-48(51)28-29-49-20-16-17-23-56(49)77)62(81)74-55(22-18-34-72-66(70)86)58(79)37-46-24-26-47(27-25-46)41-88-67(87)73-39-50-30-31-52(35-44(50)5)69(10,11)60(71-12)63(82)75-61(68(7,8)9)64(83)76(13)57(43(3)4)36-45(6)65(84)85;1-41(2)52(38-51(73)30-32-57(75)72-39-49-21-14-13-19-47(49)28-29-48-20-15-16-23-54(48)72)62(79)69-53(31-33-58(76)77)56(74)36-44-24-26-45(27-25-44)40-84-59(78)37-46-18-17-22-50(35-46)67(9,10)60(68-11)63(80)70-61(66(6,7)8)64(81)71(12)55(42(3)4)34-43(5)65(82)83;1-39(2)51(35-41(5)61(80)81)71(12)37-52(63(6,7)8)69-60(79)57(65-11)64(9,10)46-25-29-48(30-26-46)67-62(82)83-38-42-21-27-47(28-22-42)66-58(77)49(31-34-55(75)76)68-59(78)56(40(3)4)70-53(73)32-33-54(74)72-36-45-19-14-13-17-43(45)23-24-44-18-15-16-20-50(44)72;1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h14-17,19-21,23-27,30-31,35-36,42-43,54-55,57,60-61,71H,18,22,32-34,37-41H2,1-13H3,(H,73,87)(H,74,81)(H,75,82)(H,84,85)(H3,70,72,86);13-27,34-35,41-42,52-53,55,60-61,68H,30-33,36-40H2,1-12H3,(H,69,79)(H,70,80)(H,76,77)(H,82,83);13-22,25-30,35,39-40,49,51-52,56-57,65H,31-34,36-38H2,1-12H3,(H,66,77)(H,67,82)(H,68,78)(H,69,79)(H,70,73)(H,75,76)(H,80,81);14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b45-36+;43-34+;41-35+;38-31+/t54-,55-,57-,60-,61+;52-,53-,55+,60+,61+;49-,51+,52+,56-,57+;39-,46-,48+,51-,52+/m0000/s1.
What are the key properties of (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 4469.63 g/mol, XLogP of 32.56, 106 rotatable bonds, 24 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[[(2S)-2-[[(2R)-3-[4-[[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]methyl]-3-methylphenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-5-carboxy-2-oxopentyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2R)-3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-[4-[[4-[[(2S)-2-[[(2S)-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 167671164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).