(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

C24H30N4O8S — CID 91279487

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

(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 91279487) has the molecular formula C24H30N4O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• PubChem CID: 91279487
• Molecular Formula: C24H30N4O8S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.18
• IUPAC Name: (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
• SMILES: CCS(=O)(=O)N1C[C@@H]2CC=CC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)NC2CC(=O)OC2O)C1
• InChI: InChI=1S/C24H30N4O8S/c1-2-37(34,35)27-13-16-10-6-7-11-17(25-21(30)15-8-4-3-5-9-15)23(32)28(16)19(14-27)22(31)26-18-12-20(29)36-24(18)33/h3-9,16-19,24,33H,2,10-14H2,1H3,(H,25,30)(H,26,31)/t16-,17-,18?,19-,24?/m0/s1
• InChIKey: BEQJEARVPOIYTD-ACHJINJDSA-N
• XLogP: -0.88
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (CID 91279487) is (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-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)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?

The canonical SMILES for (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is CCS(=O)(=O)N1C[C@@H]2CC=CC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)NC2CC(=O)OC2O)C1.

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

The InChIKey is BEQJEARVPOIYTD-ACHJINJDSA-N. The full InChI is InChI=1S/C24H30N4O8S/c1-2-37(34,35)27-13-16-10-6-7-11-17(25-21(30)15-8-4-3-5-9-15)23(32)28(16)19(14-27)22(31)26-18-12-20(29)36-24(18)33/h3-9,16-19,24,33H,2,10-14H2,1H3,(H,25,30)(H,26,31)/t16-,17-,18?,19-,24?/m0/s1.

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

(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 534.59 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 91279487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).