N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

C32H34N4O8S — CID 91359303

About N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (PubChem CID 91359303) has the molecular formula C32H34N4O8S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• PubChem CID: 91359303
• Molecular Formula: C32H34N4O8S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.21
• IUPAC Name: N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(CNCC2=CCC(NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)NC3CC(=O)OC3O)C2)cc1
• InChI: InChI=1S/C32H34N4O8S/c1-45(42,43)25-11-6-20(7-12-25)16-33-17-21-8-13-26(35-30(39)24-10-9-22-4-2-3-5-23(22)14-24)31(40)36(18-21)19-28(37)34-27-15-29(38)44-32(27)41/h2-12,14,26-27,32-33,41H,13,15-19H2,1H3,(H,34,37)(H,35,39)
• InChIKey: KVJYSUOXINGMAU-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (CID 91359303) is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is CS(=O)(=O)c1ccc(CNCC2=CCC(NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)NC3CC(=O)OC3O)C2)cc1.

What is the InChIKey of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The InChIKey is KVJYSUOXINGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O8S/c1-45(42,43)25-11-6-20(7-12-25)16-33-17-21-8-13-26(35-30(39)24-10-9-22-4-2-3-5-23(22)14-24)31(40)36(18-21)19-28(37)34-27-15-29(38)44-32(27)41/h2-12,14,26-27,32-33,41H,13,15-19H2,1H3,(H,34,37)(H,35,39).

What are the key properties of N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide has a molecular weight of 634.71 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 91359303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).