(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen

C187H292N16O39 — CID 159491313

IUPAC(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen
SMILESCC.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C.[H][H]
InChIInChI=1S/C72H112N8O15.C61H90N4O13.C52H82N4O11.C2H6.H2/c1-16-46(8)64(60(93-14)41-62(85)79-36-24-29-57(79)66(94-15)48(10)67(87)75-49(11)65(86)52-25-19-17-20-26-52)77(12)70(90)55(44(4)5)40-59(83)63(45(6)7)78(13)72(92)95-42-51-32-30-50(31-33-51)38-58(82)56(28-23-34-74-71(73)91)76-68(88)54(43(2)3)39-53(81)27-21-18-22-35-80-61(84)37-47(9)69(80)89;1-13-40(6)56(52(76-11)36-54(70)64-30-20-24-49(64)57(77-12)42(8)50(67)34-46(60(73)74)32-43-21-16-14-17-22-43)62(9)59(72)48(38(2)3)35-51(68)55(39(4)5)63(10)61(75)78-37-45-27-25-44(26-28-45)33-47(66)23-18-15-19-29-65-53(69)31-41(7)58(65)71;1-13-34(6)48(43(66-11)31-46(61)55-26-20-23-40(55)49(67-12)36(8)41(57)29-38(52(64)65)28-37-21-16-14-17-22-37)54(10)51(63)39(32(2)3)30-42(58)47(33(4)5)53(9)44(59)24-18-15-19-25-56-45(60)27-35(7)50(56)62;1-2;/h17,19-20,25-26,30-33,43-49,54-57,60,63-66,86H,16,18,21-24,27-29,34-42H2,1-15H3,(H,75,87)(H,76,88)(H3,73,74,91);14,16-17,21-22,25-28,38-42,46,48-49,52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);14,16-17,21-22,32-36,38-40,43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);1-2H3;1H/t46-,47?,48+,49+,54?,55-,56-,57-,60+,63-,64-,65+,66+;40-,41?,42-,46?,48-,49?,52+,55-,56-,57+;34-,35?,36-,38?,39-,40-,43+,47-,48-,49+;;/m000../s1
InChIKeyLYFNPUACGYOHBY-QQGNNXEBSA-N
MW3388.47 g/mol
LogP24.05
Rot. Bonds103

About (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen

(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen (PubChem CID 159491313) has the molecular formula C187H292N16O39 and a molecular weight of 3388.47 g/mol. Its IUPAC name is (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen.

Molecular Properties

Compound Name(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen
PubChem CID159491313
Molecular FormulaC187H292N16O39
Molecular Weight3388.47 g/mol
Exact Mass3386.14
IUPAC Name(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen
SMILESCC.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C.[H][H]
InChIInChI=1S/C72H112N8O15.C61H90N4O13.C52H82N4O11.C2H6.H2/c1-16-46(8)64(60(93-14)41-62(85)79-36-24-29-57(79)66(94-15)48(10)67(87)75-49(11)65(86)52-25-19-17-20-26-52)77(12)70(90)55(44(4)5)40-59(83)63(45(6)7)78(13)72(92)95-42-51-32-30-50(31-33-51)38-58(82)56(28-23-34-74-71(73)91)76-68(88)54(43(2)3)39-53(81)27-21-18-22-35-80-61(84)37-47(9)69(80)89;1-13-40(6)56(52(76-11)36-54(70)64-30-20-24-49(64)57(77-12)42(8)50(67)34-46(60(73)74)32-43-21-16-14-17-22-43)62(9)59(72)48(38(2)3)35-51(68)55(39(4)5)63(10)61(75)78-37-45-27-25-44(26-28-45)33-47(66)23-18-15-19-29-65-53(69)31-41(7)58(65)71;1-13-34(6)48(43(66-11)31-46(61)55-26-20-23-40(55)49(67-12)36(8)41(57)29-38(52(64)65)28-37-21-16-14-17-22-37)54(10)51(63)39(32(2)3)30-42(58)47(33(4)5)53(9)44(59)24-18-15-19-25-56-45(60)27-35(7)50(56)62;1-2;/h17,19-20,25-26,30-33,43-49,54-57,60,63-66,86H,16,18,21-24,27-29,34-42H2,1-15H3,(H,75,87)(H,76,88)(H3,73,74,91);14,16-17,21-22,25-28,38-42,46,48-49,52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);14,16-17,21-22,32-36,38-40,43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);1-2H3;1H/t46-,47?,48+,49+,54?,55-,56-,57-,60+,63-,64-,65+,66+;40-,41?,42-,46?,48-,49?,52+,55-,56-,57+;34-,35?,36-,38?,39-,40-,43+,47-,48-,49+;;/m000../s1
InChIKeyLYFNPUACGYOHBY-QQGNNXEBSA-N
XLogP24.05
TPSA713.48 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds103
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003388.47
LogP ≤ 524.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3S)-3-[[(2S)-9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-5-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158755862
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 58298143
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;methane
CID 158939519
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 59366254
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2R)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 167048322
(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 160527882
(2R,5R,6R)-6-[(2S)-1-acetylpyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(1R,2R,5S,6R)-1-[(2S)-1-acetylpyrrolidin-2-yl]-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenylhexan-3-one;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 160736204
2-[2-[3-[[1-[2-[2-[(3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoyl]oxyethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[[[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 58185718
[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 58078478
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 161433491
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 158086787
(2R,5R,6R)-6-[(2S)-1-acetylpyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[(3S,6S)-2,6,7-trimethyl-4-oxooctan-3-yl]carbamate;N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 158342104

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen?
The IUPAC name of (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen (CID 159491313) is (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen.
What is the SMILES notation for (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen?
The canonical SMILES for (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen is CC.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C.[H][H].
What is the InChIKey of (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen?
The InChIKey is LYFNPUACGYOHBY-QQGNNXEBSA-N. The full InChI is InChI=1S/C72H112N8O15.C61H90N4O13.C52H82N4O11.C2H6.H2/c1-16-46(8)64(60(93-14)41-62(85)79-36-24-29-57(79)66(94-15)48(10)67(87)75-49(11)65(86)52-25-19-17-20-26-52)77(12)70(90)55(44(4)5)40-59(83)63(45(6)7)78(13)72(92)95-42-51-32-30-50(31-33-51)38-58(82)56(28-23-34-74-71(73)91)76-68(88)54(43(2)3)39-53(81)27-21-18-22-35-80-61(84)37-47(9)69(80)89;1-13-40(6)56(52(76-11)36-54(70)64-30-20-24-49(64)57(77-12)42(8)50(67)34-46(60(73)74)32-43-21-16-14-17-22-43)62(9)59(72)48(38(2)3)35-51(68)55(39(4)5)63(10)61(75)78-37-45-27-25-44(26-28-45)33-47(66)23-18-15-19-29-65-53(69)31-41(7)58(65)71;1-13-34(6)48(43(66-11)31-46(61)55-26-20-23-40(55)49(67-12)36(8)41(57)29-38(52(64)65)28-37-21-16-14-17-22-37)54(10)51(63)39(32(2)3)30-42(58)47(33(4)5)53(9)44(59)24-18-15-19-25-56-45(60)27-35(7)50(56)62;1-2;/h17,19-20,25-26,30-33,43-49,54-57,60,63-66,86H,16,18,21-24,27-29,34-42H2,1-15H3,(H,75,87)(H,76,88)(H3,73,74,91);14,16-17,21-22,25-28,38-42,46,48-49,52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);14,16-17,21-22,32-36,38-40,43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);1-2H3;1H/t46-,47?,48+,49+,54?,55-,56-,57-,60+,63-,64-,65+,66+;40-,41?,42-,46?,48-,49?,52+,55-,56-,57+;34-,35?,36-,38?,39-,40-,43+,47-,48-,49+;;/m000../s1.
What are the key properties of (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen?
(5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen has a molecular weight of 3388.47 g/mol, XLogP of 24.05, 103 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-6-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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;ethane;molecular hydrogen is sourced from PubChem (CID 159491313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).