(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

C35H36N4O7 — CID 91347961

About (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 91347961) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• PubChem CID: 91347961
• Molecular Formula: C35H36N4O7
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.26
• IUPAC Name: (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• SMILES: CCOC1OC(=O)CC1NC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]2CC=CC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N21
• InChI: InChI=1S/C35H36N4O7/c1-2-45-35-28(19-30(40)46-35)37-32(42)29-21-38(33(43)23-12-4-3-5-13-23)20-24-15-7-9-18-27(34(44)39(24)29)36-31(41)26-17-10-14-22-11-6-8-16-25(22)26/h3-14,16-17,24,27-29,35H,2,15,18-21H2,1H3,(H,36,41)(H,37,42)/t24-,27-,28?,29-,35?/m0/s1
• InChIKey: GTILDGQPQCVMTH-PEMDBAFUSA-N
• XLogP: 2.80
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The IUPAC name of (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (CID 91347961) is (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

What is the SMILES notation for (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The canonical SMILES for (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is CCOC1OC(=O)CC1NC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]2CC=CC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N21.

What is the InChIKey of (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The InChIKey is GTILDGQPQCVMTH-PEMDBAFUSA-N. The full InChI is InChI=1S/C35H36N4O7/c1-2-45-35-28(19-30(40)46-35)37-32(42)29-21-38(33(43)23-12-4-3-5-13-23)20-24-15-7-9-18-27(34(44)39(24)29)36-31(41)26-17-10-14-22-11-6-8-16-25(22)26/h3-14,16-17,24,27-29,35H,2,15,18-21H2,1H3,(H,36,41)(H,37,42)/t24-,27-,28?,29-,35?/m0/s1.

What are the key properties of (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 91347961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).