(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

C206H266N28O32 — CID 167688485

IUPAC(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
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)c1cn(C)c2cc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)ccc12.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)c1cn(C)c2ccc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc12.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(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1
InChIInChI=1S/2C70H89N9O11.C66H88N10O10/c1-42(2)56(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)55-31-26-46(36-52(53)55)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-42(2)55(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)56-36-46(26-31-52(53)56)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-41(2)53(36-43(5)62(82)83)75(12)39-54(65(6,7)8)73-61(81)58(68-11)66(9,10)49-29-23-44(24-30-49)37-70-64(85)86-40-45-25-31-50(32-26-45)71-59(79)51(21-17-35-69-63(67)84)72-60(80)57(42(3)4)74-55(77)33-34-56(78)76-38-48-20-14-13-18-46(48)27-28-47-19-15-16-22-52(47)76/h14-17,19-21,23-26,29-31,35-36,40,42-43,49,56,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);14-17,19-21,23-26,29-31,35-36,40,42-43,49,55,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);13-16,18-20,22-26,29-32,36,41-42,51,53-54,57-58,68H,17,21,33-35,37-40H2,1-12H3,(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,77)(H,82,83)(H3,67,69,84)/b2*44-35+;43-36+/t49-,56-,61+,62-,63-;49-,55-,61+,62-,63-;51-,53+,54+,57-,58+/m110/s1
InChIKeyWONDKPKKUKNGFQ-HSGHITSBSA-N
MW3646.56 g/mol
LogP23.65
Rot. Bonds84

About (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

(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 (PubChem CID 167688485) has the molecular formula C206H266N28O32 and a molecular weight of 3646.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167688485
Molecular FormulaC206H266N28O32
Molecular Weight3646.56 g/mol
Exact Mass3644.00
IUPAC Name(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
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)c1cn(C)c2cc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)ccc12.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)c1cn(C)c2ccc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc12.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(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1
InChIInChI=1S/2C70H89N9O11.C66H88N10O10/c1-42(2)56(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)55-31-26-46(36-52(53)55)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-42(2)55(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)56-36-46(26-31-52(53)56)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-41(2)53(36-43(5)62(82)83)75(12)39-54(65(6,7)8)73-61(81)58(68-11)66(9,10)49-29-23-44(24-30-49)37-70-64(85)86-40-45-25-31-50(32-26-45)71-59(79)51(21-17-35-69-63(67)84)72-60(80)57(42(3)4)74-55(77)33-34-56(78)76-38-48-20-14-13-18-46(48)27-28-47-19-15-16-22-52(47)76/h14-17,19-21,23-26,29-31,35-36,40,42-43,49,56,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);14-17,19-21,23-26,29-31,35-36,40,42-43,49,55,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);13-16,18-20,22-26,29-32,36,41-42,51,53-54,57-58,68H,17,21,33-35,37-40H2,1-12H3,(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,77)(H,82,83)(H3,67,69,84)/b2*44-35+;43-36+/t49-,56-,61+,62-,63-;49-,55-,61+,62-,63-;51-,53+,54+,57-,58+/m110/s1
InChIKeyWONDKPKKUKNGFQ-HSGHITSBSA-N
XLogP23.65
TPSA844.07 Ų
H-Bond Donors23
H-Bond Acceptors35
Rotatable Bonds84
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003646.56
LogP ≤ 523.65
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1035

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[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-[[(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,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
(E,4S)-4-[[(2S)-2-[[3-[5-[[4-[[(2S)-2-[[(2S)-2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 147732489
(E,4S)-4-[[(2S)-2-[[(2R)-3-[6-[[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]-1-methylindol-3-yl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 138478512
(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-[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-[[(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)-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-[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]methoxycarbonyl]aziridin-2-yl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 142523151
(E,4R)-4-[[(2S)-2-[[(2S)-3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[4-[11-amino-12-(2,2-dimethylpropyldiazenyl)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]acetyl]amino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 146515270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)c1cn(C)c2cc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)ccc12.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)c1cn(C)c2ccc(CC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc12.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(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is WONDKPKKUKNGFQ-HSGHITSBSA-N. The full InChI is InChI=1S/2C70H89N9O11.C66H88N10O10/c1-42(2)56(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)55-31-26-46(36-52(53)55)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-42(2)55(35-44(5)67(87)88)78(13)66(86)63(69(6,7)8)76-65(85)62(72-11)70(9,10)53-40-77(12)56-36-46(26-31-52(53)56)37-60(83)90-41-45-24-29-51(30-25-45)74-64(84)49(22-18-34-73-68(71)89)38-57(80)61(43(3)4)75-58(81)32-33-59(82)79-39-50-21-15-14-19-47(50)27-28-48-20-16-17-23-54(48)79;1-41(2)53(36-43(5)62(82)83)75(12)39-54(65(6,7)8)73-61(81)58(68-11)66(9,10)49-29-23-44(24-30-49)37-70-64(85)86-40-45-25-31-50(32-26-45)71-59(79)51(21-17-35-69-63(67)84)72-60(80)57(42(3)4)74-55(77)33-34-56(78)76-38-48-20-14-13-18-46(48)27-28-47-19-15-16-22-52(47)76/h14-17,19-21,23-26,29-31,35-36,40,42-43,49,56,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);14-17,19-21,23-26,29-31,35-36,40,42-43,49,55,61-63,72H,18,22,32-34,37-39,41H2,1-13H3,(H,74,84)(H,75,81)(H,76,85)(H,87,88)(H3,71,73,89);13-16,18-20,22-26,29-32,36,41-42,51,53-54,57-58,68H,17,21,33-35,37-40H2,1-12H3,(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,77)(H,82,83)(H3,67,69,84)/b2*44-35+;43-36+/t49-,56-,61+,62-,63-;49-,55-,61+,62-,63-;51-,53+,54+,57-,58+/m110/s1.
What are the key properties of (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?
(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 has a molecular weight of 3646.56 g/mol, XLogP of 23.65, 84 rotatable bonds, 23 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167688485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).