(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

C65H86N10O11 — CID 145131388

About (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

(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 (PubChem CID 145131388) has the molecular formula C65H86N10O11 and a molecular weight of 1183.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 145131388
• Molecular Formula: C65H86N10O11
• Molecular Weight: 1183.46 g/mol
• Exact Mass: 1182.65
• IUPAC Name: (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
• SMILES: CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)c1
• InChI: InChI=1S/C65H86N10O11/c1-39(2)51(35-41(5)61(82)83)74(12)60(81)56(64(6,7)8)73-59(80)55(67-11)65(9,10)46-22-17-23-48(36-46)70-63(85)86-38-42-26-30-47(31-27-42)69-57(78)49(24-18-34-68-62(66)84)71-58(79)54(40(3)4)72-52(76)32-33-53(77)75-37-45-21-14-13-19-43(45)28-29-44-20-15-16-25-50(44)75/h13-17,19-23,25-31,35-36,39-40,49,51,54-56,67H,18,24,32-34,37-38H2,1-12H3,(H,69,78)(H,70,85)(H,71,79)(H,72,76)(H,73,80)(H,82,83)(H3,66,68,84)/b29-28-,41-35+/t49-,51+,54-,55-,56+/m0/s1
• InChIKey: PVWCEOFUUFAOGJ-OULHYJRTSA-N
• XLogP: 7.86
• TPSA: 299.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.46
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-[[(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)c1cccc(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)c1.

What is the InChIKey of (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?

The InChIKey is PVWCEOFUUFAOGJ-OULHYJRTSA-N. The full InChI is InChI=1S/C65H86N10O11/c1-39(2)51(35-41(5)61(82)83)74(12)60(81)56(64(6,7)8)73-59(80)55(67-11)65(9,10)46-22-17-23-48(36-46)70-63(85)86-38-42-26-30-47(31-27-42)69-57(78)49(24-18-34-68-62(66)84)71-58(79)54(40(3)4)72-52(76)32-33-53(77)75-37-45-21-14-13-19-43(45)28-29-44-20-15-16-25-50(44)75/h13-17,19-23,25-31,35-36,39-40,49,51,54-56,67H,18,24,32-34,37-38H2,1-12H3,(H,69,78)(H,70,85)(H,71,79)(H,72,76)(H,73,80)(H,82,83)(H3,66,68,84)/b29-28-,41-35+/t49-,51+,54-,55-,56+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1183.46 g/mol, XLogP of 7.86, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 145131388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).