[4-[[(3S,6S,10aS)-3-[(2-ethoxy-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

C31H33N3O8 — CID 90898260

About [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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 90898260) has the molecular formula C31H33N3O8 and a molecular weight of 575.62 g/mol. Its IUPAC name is [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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: 90898260
• Molecular Formula: C31H33N3O8
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.23
• IUPAC Name: [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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: CCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@H]2CC=CC[C@H](NC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)N21
• InChI: InChI=1S/C31H33N3O8/c1-2-40-31-24(18-26(35)42-31)33-28(37)25-17-14-21-10-6-7-11-23(29(38)34(21)25)32-27(36)19-12-15-22(16-13-19)41-30(39)20-8-4-3-5-9-20/h3-9,12-13,15-16,21,23-25,31H,2,10-11,14,17-18H2,1H3,(H,32,36)(H,33,37)/t21-,23+,24?,25+,31?/m1/s1
• InChIKey: CFZKKMNKMBBNAU-JZXUVZBUSA-N
• XLogP: 2.51
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
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,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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 90898260) is [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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 CCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@H]2CC=CC[C@H](NC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)N21.

What is the InChIKey of [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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 CFZKKMNKMBBNAU-JZXUVZBUSA-N. The full InChI is InChI=1S/C31H33N3O8/c1-2-40-31-24(18-26(35)42-31)33-28(37)25-17-14-21-10-6-7-11-23(29(38)34(21)25)32-27(36)19-12-15-22(16-13-19)41-30(39)20-8-4-3-5-9-20/h3-9,12-13,15-16,21,23-25,31H,2,10-11,14,17-18H2,1H3,(H,32,36)(H,33,37)/t21-,23+,24?,25+,31?/m1/s1.

What are the key properties of [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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,10aS)-3-[(2-ethoxy-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 575.62 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,6S,10aS)-3-[(2-ethoxy-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 90898260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).