(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

C68H89N11O11 — CID 147732489

About (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

(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 (PubChem CID 147732489) has the molecular formula C68H89N11O11 and a molecular weight of 1236.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 147732489
• Molecular Formula: C68H89N11O11
• Molecular Weight: 1236.53 g/mol
• Exact Mass: 1235.67
• IUPAC Name: (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
• 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(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C=Cc5ccccc54)C(C)C)cc3)cc12
• InChI: InChI=1S/C68H89N11O11/c1-40(2)54(35-42(5)64(86)87)78(13)63(85)59(67(6,7)8)76-62(84)58(70-11)68(9,10)50-38-77(12)53-31-30-48(36-49(50)53)73-66(89)90-39-43-24-28-47(29-25-43)72-60(82)51(22-18-34-71-65(69)88)74-61(83)57(41(3)4)75-55(80)32-33-56(81)79-37-46-21-15-14-19-44(46)26-27-45-20-16-17-23-52(45)79/h14-17,19-21,23-31,35-36,38,40-41,51,54,57-59,70H,18,22,32-34,37,39H2,1-13H3,(H,72,82)(H,73,89)(H,74,83)(H,75,80)(H,76,84)(H,86,87)(H3,69,71,88)/b27-26?,42-35+/t51-,54+,57-,58?,59+/m0/s1
• InChIKey: GYRYUTDHTXTWBH-AEDADQRRSA-N
• XLogP: 8.35
• TPSA: 304.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.53
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N4Cc5ccccc5C=Cc5ccccc54)C(C)C)cc3)cc12.

What is the InChIKey of (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?

The InChIKey is GYRYUTDHTXTWBH-AEDADQRRSA-N. The full InChI is InChI=1S/C68H89N11O11/c1-40(2)54(35-42(5)64(86)87)78(13)63(85)59(67(6,7)8)76-62(84)58(70-11)68(9,10)50-38-77(12)53-31-30-48(36-49(50)53)73-66(89)90-39-43-24-28-47(29-25-43)72-60(82)51(22-18-34-71-65(69)88)74-61(83)57(41(3)4)75-55(80)32-33-56(81)79-37-46-21-15-14-19-44(46)26-27-45-20-16-17-23-52(45)79/h14-17,19-21,23-31,35-36,38,40-41,51,54,57-59,70H,18,22,32-34,37,39H2,1-13H3,(H,72,82)(H,73,89)(H,74,83)(H,75,80)(H,76,84)(H,86,87)(H3,69,71,88)/b27-26?,42-35+/t51-,54+,57-,58?,59+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1236.53 g/mol, XLogP of 8.35, 26 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 147732489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).