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

C49H61N11O3 — CID 67990042

About (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-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]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 67990042) has the molecular formula C49H61N11O3 and a molecular weight of 852.10 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 67990042
• Molecular Formula: C49H61N11O3
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.50
• IUPAC Name: (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C)nn5)cc4)nn3)N2C1=O
• InChI: InChI=1S/C49H61N11O3/c1-34-32-58(56-54-34)28-12-10-14-35-22-24-36(25-23-35)15-11-13-29-59-33-44(55-57-59)46(37-16-4-3-5-17-37)53-48(62)45-27-26-39-18-6-8-21-42(49(63)60(39)45)52-47(61)43(50-2)30-38-31-51-41-20-9-7-19-40(38)41/h3-5,7,9,16-17,19-20,22-25,31-33,39,42-43,45-46,50-51H,6,8,10-15,18,21,26-30H2,1-2H3,(H,52,61)(H,53,62)/t39-,42-,43-,45-,46+/m0/s1
• InChIKey: QXSIVIHKVYHETB-CEWJWQDMSA-N
• XLogP: 6.16
• TPSA: 167.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 67990042) is (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C)nn5)cc4)nn3)N2C1=O.

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

The InChIKey is QXSIVIHKVYHETB-CEWJWQDMSA-N. The full InChI is InChI=1S/C49H61N11O3/c1-34-32-58(56-54-34)28-12-10-14-35-22-24-36(25-23-35)15-11-13-29-59-33-44(55-57-59)46(37-16-4-3-5-17-37)53-48(62)45-27-26-39-18-6-8-21-42(49(63)60(39)45)52-47(61)43(50-2)30-38-31-51-41-20-9-7-19-40(38)41/h3-5,7,9,16-17,19-20,22-25,31-33,39,42-43,45-46,50-51H,6,8,10-15,18,21,26-30H2,1-2H3,(H,52,61)(H,53,62)/t39-,42-,43-,45-,46+/m0/s1.

What are the key properties of (3S,6S,10aS)-6-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-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]-N-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 852.10 g/mol, XLogP of 6.16, 19 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(R)-[1-[4-[4-[4-(4-methyltriazol-1-yl)butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 67990042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).