(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride

C62H85ClN14O6 — CID 156898288

About (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride

(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride (PubChem CID 156898288) has the molecular formula C62H85ClN14O6 and a molecular weight of 1157.91 g/mol. Its IUPAC name is (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride.

Molecular Properties

• Compound Name: (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride
• PubChem CID: 156898288
• Molecular Formula: C62H85ClN14O6
• Molecular Weight: 1157.91 g/mol
• Exact Mass: 1156.65
• IUPAC Name: (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)C6CCC7CCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O.Cl
• InChI: InChI=1S/C62H84N14O6.ClH/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4;/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80);1H/t41-,42+,47?,48?,49-,50-,53?,54?,55?,56-;/m0./s1
• InChIKey: NHALQNXQFQBJQJ-XQOKNFPGSA-N
• XLogP: 5.80
• TPSA: 242.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.91
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
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 (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride?

The IUPAC name of (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride (CID 156898288) is (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride.

What is the SMILES notation for (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride?

The canonical SMILES for (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)C6CCC7CCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O.Cl.

What is the InChIKey of (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride?

The InChIKey is NHALQNXQFQBJQJ-XQOKNFPGSA-N. The full InChI is InChI=1S/C62H84N14O6.ClH/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4;/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80);1H/t41-,42+,47?,48?,49-,50-,53?,54?,55?,56-;/m0./s1.

What are the key properties of (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride?

(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride has a molecular weight of 1157.91 g/mol, XLogP of 5.80, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-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;hydrochloride is sourced from PubChem (CID 156898288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).