(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C76H100N16O6 — CID 159352351

About (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 159352351) has the molecular formula C76H100N16O6 and a molecular weight of 1333.74 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 159352351
• Molecular Formula: C76H100N16O6
• Molecular Weight: 1333.74 g/mol
• Exact Mass: 1332.80
• IUPAC Name: (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CCCCCCCCCCCn1cc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC)C(=O)N32)c2ccccc2)nn1.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(C)nn3)N2C1=O
• InChI: InChI=1S/C43H60N8O3.C33H40N8O3/c1-3-4-5-6-7-8-9-10-18-27-50-30-38(48-49-50)40(31-19-12-11-13-20-31)47-42(53)39-26-25-33-21-14-16-24-36(43(54)51(33)39)46-41(52)37(44-2)28-32-29-45-35-23-17-15-22-34(32)35;1-34-27(18-22-19-35-25-14-9-7-13-24(22)25)31(42)36-26-15-8-6-12-23-16-17-29(41(23)33(26)44)32(43)37-30(21-10-4-3-5-11-21)28-20-40(2)39-38-28/h11-13,15,17,19-20,22-23,29-30,33,36-37,39-40,44-45H,3-10,14,16,18,21,24-28H2,1-2H3,(H,46,52)(H,47,53);3-5,7,9-11,13-14,19-20,23,26-27,29-30,34-35H,6,8,12,15-18H2,1-2H3,(H,36,42)(H,37,43)/t33-,36-,37-,39-,40-;23-,26-,27-,29-,30-/m00/s1
• InChIKey: LHMGLLIOOQOADP-PBBZFUCDSA-N
• XLogP: 9.50
• TPSA: 274.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.74
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 159352351) is (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CCCCCCCCCCCn1cc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC)C(=O)N32)c2ccccc2)nn1.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(C)nn3)N2C1=O.

What is the InChIKey of (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is LHMGLLIOOQOADP-PBBZFUCDSA-N. The full InChI is InChI=1S/C43H60N8O3.C33H40N8O3/c1-3-4-5-6-7-8-9-10-18-27-50-30-38(48-49-50)40(31-19-12-11-13-20-31)47-42(53)39-26-25-33-21-14-16-24-36(43(54)51(33)39)46-41(52)37(44-2)28-32-29-45-35-23-17-15-22-34(32)35;1-34-27(18-22-19-35-25-14-9-7-13-24(22)25)31(42)36-26-15-8-6-12-23-16-17-29(41(23)33(26)44)32(43)37-30(21-10-4-3-5-11-21)28-20-40(2)39-38-28/h11-13,15,17,19-20,22-23,29-30,33,36-37,39-40,44-45H,3-10,14,16,18,21,24-28H2,1-2H3,(H,46,52)(H,47,53);3-5,7,9-11,13-14,19-20,23,26-27,29-30,34-35H,6,8,12,15-18H2,1-2H3,(H,36,42)(H,37,43)/t33-,36-,37-,39-,40-;23-,26-,27-,29-,30-/m00/s1.

What are the key properties of (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1333.74 g/mol, XLogP of 9.50, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(S)-(1-methyltriazol-4-yl)-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(S)-phenyl-(1-undecyltriazol-4-yl)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 159352351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).