(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

C267H351N39O41 — CID 167668509

About (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

(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 (PubChem CID 167668509) has the molecular formula C267H351N39O41 and a molecular weight of 4762.98 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167668509
• Molecular Formula: C267H351N39O41
• Molecular Weight: 4762.98 g/mol
• Exact Mass: 4759.66
• IUPAC Name: (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
• SMILES: CNC(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.CNC(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.CNC(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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.CNC(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)c1cccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1
• InChI: InChI=1S/C70H89N9O11.2C66H88N10O10.C65H86N10O10/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;1-41(2)53(35-43(5)62(82)83)75(12)39-54(65(6,7)8)73-61(81)58(68-11)66(9,10)49-23-17-19-45(36-49)37-70-64(85)86-40-44-26-30-50(31-27-44)71-59(79)51(24-18-34-69-63(67)84)72-60(80)57(42(3)4)74-55(77)32-33-56(78)76-38-48-22-14-13-20-46(48)28-29-47-21-15-16-25-52(47)76;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;1-40(2)52(36-42(5)61(81)82)74(12)38-53(64(6,7)8)72-60(80)57(67-11)65(9,10)47-27-31-49(32-28-47)70-63(84)85-39-43-23-29-48(30-24-43)69-58(78)50(21-17-35-68-62(66)83)71-59(79)56(41(3)4)73-54(76)33-34-55(77)75-37-46-20-14-13-18-44(46)25-26-45-19-15-16-22-51(45)75/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);13-17,19-23,25-27,30-31,35-36,41-42,51,53-54,57-58,68H,18,24,32-34,37-40H2,1-12H3,(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,77)(H,82,83)(H3,67,69,84);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);13-16,18-20,22-24,27-32,36,40-41,50,52-53,56-57,67H,17,21,33-35,37-39H2,1-12H3,(H,69,78)(H,70,84)(H,71,79)(H,72,80)(H,73,76)(H,81,82)(H3,66,68,83)/b44-35+;43-35+;43-36+;42-36+/t49-,56-,61+,62?,63-;2*51-,53+,54+,57-,58?;50-,52+,53+,56-,57?/m1000/s1
• InChIKey: SZKDJBLBTMEWEW-CGADTSBYSA-N
• XLogP: 30.24
• TPSA: 1128.86 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 45
• Rotatable Bonds: 111
• Heavy Atoms: 347
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4762.98
LogP ≤ 5	30.24
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CNC(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.CNC(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.CNC(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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.CNC(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)c1cccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.

What is the InChIKey of (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?

The InChIKey is SZKDJBLBTMEWEW-CGADTSBYSA-N. The full InChI is InChI=1S/C70H89N9O11.2C66H88N10O10.C65H86N10O10/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;1-41(2)53(35-43(5)62(82)83)75(12)39-54(65(6,7)8)73-61(81)58(68-11)66(9,10)49-23-17-19-45(36-49)37-70-64(85)86-40-44-26-30-50(31-27-44)71-59(79)51(24-18-34-69-63(67)84)72-60(80)57(42(3)4)74-55(77)32-33-56(78)76-38-48-22-14-13-20-46(48)28-29-47-21-15-16-25-52(47)76;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;1-40(2)52(36-42(5)61(81)82)74(12)38-53(64(6,7)8)72-60(80)57(67-11)65(9,10)47-27-31-49(32-28-47)70-63(84)85-39-43-23-29-48(30-24-43)69-58(78)50(21-17-35-68-62(66)83)71-59(79)56(41(3)4)73-54(76)33-34-55(77)75-37-46-20-14-13-18-44(46)25-26-45-19-15-16-22-51(45)75/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);13-17,19-23,25-27,30-31,35-36,41-42,51,53-54,57-58,68H,18,24,32-34,37-40H2,1-12H3,(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,77)(H,82,83)(H3,67,69,84);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);13-16,18-20,22-24,27-32,36,40-41,50,52-53,56-57,67H,17,21,33-35,37-39H2,1-12H3,(H,69,78)(H,70,84)(H,71,79)(H,72,80)(H,73,76)(H,81,82)(H3,66,68,83)/b44-35+;43-35+;43-36+;42-36+/t49-,56-,61+,62?,63-;2*51-,53+,54+,57-,58?;50-,52+,53+,56-,57?/m1000/s1.

What are the key properties of (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?

(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 has a molecular weight of 4762.98 g/mol, XLogP of 30.24, 111 rotatable bonds, 34 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).