[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate

C29H29N3O8 — CID 23571405

About [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate

[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate (PubChem CID 23571405) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
• PubChem CID: 23571405
• Molecular Formula: C29H29N3O8
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
• SMILES: O=C1CC(NC(=O)[C@@H]2CC[C@H]3C/C=C\C[C@H](NC(=O)c4ccc(OC(=O)c5ccccc5)cc4)C(=O)N32)C(O)O1
• InChI: InChI=1S/C29H29N3O8/c33-24-16-22(29(38)40-24)31-26(35)23-15-12-19-8-4-5-9-21(27(36)32(19)23)30-25(34)17-10-13-20(14-11-17)39-28(37)18-6-2-1-3-7-18/h1-7,10-11,13-14,19,21-23,29,38H,8-9,12,15-16H2,(H,30,34)(H,31,35)/b5-4-/t19-,21+,22?,23+,29?/m1/s1
• InChIKey: KBUCNQYOGSONOT-WHPZXVMOSA-N
• XLogP: 1.46
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate?

The IUPAC name of [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate (CID 23571405) is [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate.

What is the SMILES notation for [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate?

The canonical SMILES for [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate is O=C1CC(NC(=O)[C@@H]2CC[C@H]3C/C=C\C[C@H](NC(=O)c4ccc(OC(=O)c5ccccc5)cc4)C(=O)N32)C(O)O1.

What is the InChIKey of [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate?

The InChIKey is KBUCNQYOGSONOT-WHPZXVMOSA-N. The full InChI is InChI=1S/C29H29N3O8/c33-24-16-22(29(38)40-24)31-26(35)23-15-12-19-8-4-5-9-21(27(36)32(19)23)30-25(34)17-10-13-20(14-11-17)39-28(37)18-6-2-1-3-7-18/h1-7,10-11,13-14,19,21-23,29,38H,8-9,12,15-16H2,(H,30,34)(H,31,35)/b5-4-/t19-,21+,22?,23+,29?/m1/s1.

What are the key properties of [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate?

[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate has a molecular weight of 547.56 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate is sourced from PubChem (CID 23571405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).