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

C55H80N16O8 — CID 177185421

About (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 177185421) has the molecular formula C55H80N16O8 and a molecular weight of 1093.35 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-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)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 177185421
• Molecular Formula: C55H80N16O8
• Molecular Weight: 1093.35 g/mol
• Exact Mass: 1092.63
• IUPAC Name: (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNc4c(NCCCCn5cc([C@H](C)NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)nn5)c(=O)c4=O)nn3)N2C1=O
• InChI: InChI=1S/C55H80N16O8/c1-33(60-52(76)43-25-23-37-19-9-11-21-39(54(78)70(37)43)61-50(74)34(2)56-4)41-31-68(66-64-41)29-15-13-27-58-46-47(49(73)48(46)72)59-28-14-16-30-69-32-42(65-67-69)45(36-17-7-6-8-18-36)63-53(77)44-26-24-38-20-10-12-22-40(55(79)71(38)44)62-51(75)35(3)57-5/h6-8,17-18,31-35,37-40,43-45,56-59H,9-16,19-30H2,1-5H3,(H,60,76)(H,61,74)(H,62,75)(H,63,77)/t33-,34-,35-,37-,38-,39-,40-,43-,44-,45-/m0/s1
• InChIKey: TWVAXBOVLNOXOP-YCZBJWCVSA-N
• XLogP: 1.69
• TPSA: 300.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.35
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-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)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 177185421) is (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-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)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-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)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNc4c(NCCCCn5cc([C@H](C)NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)nn5)c(=O)c4=O)nn3)N2C1=O.

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

The InChIKey is TWVAXBOVLNOXOP-YCZBJWCVSA-N. The full InChI is InChI=1S/C55H80N16O8/c1-33(60-52(76)43-25-23-37-19-9-11-21-39(54(78)70(37)43)61-50(74)34(2)56-4)41-31-68(66-64-41)29-15-13-27-58-46-47(49(73)48(46)72)59-28-14-16-30-69-32-42(65-67-69)45(36-17-7-6-8-18-36)63-53(77)44-26-24-38-20-10-12-22-40(55(79)71(38)44)62-51(75)35(3)57-5/h6-8,17-18,31-35,37-40,43-45,56-59H,9-16,19-30H2,1-5H3,(H,60,76)(H,61,74)(H,62,75)(H,63,77)/t33-,34-,35-,37-,38-,39-,40-,43-,44-,45-/m0/s1.

What are the key properties of (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1093.35 g/mol, XLogP of 1.69, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,10aS)-N-[(1S)-1-[1-[4-[[2-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butyl]triazol-4-yl]ethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 177185421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).