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

C32H34N4O6 — CID 90702440

About N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (PubChem CID 90702440) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• PubChem CID: 90702440
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• SMILES: Cc1ccccc1CNCC1=CCC(NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)NC2CC(=O)OC2O)C1
• InChI: InChI=1S/C32H34N4O6/c1-20-6-2-3-9-25(20)17-33-16-21-10-13-26(35-30(39)24-12-11-22-7-4-5-8-23(22)14-24)31(40)36(18-21)19-28(37)34-27-15-29(38)42-32(27)41/h2-12,14,26-27,32-33,41H,13,15-19H2,1H3,(H,34,37)(H,35,39)
• InChIKey: VSQVNKHYJLJZOZ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
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 N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (CID 90702440) is N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)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-[[(2-methylphenyl)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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is Cc1ccccc1CNCC1=CCC(NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)NC2CC(=O)OC2O)C1.

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

The InChIKey is VSQVNKHYJLJZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-20-6-2-3-9-25(20)17-33-16-21-10-13-26(35-30(39)24-12-11-22-7-4-5-8-23(22)14-24)31(40)36(18-21)19-28(37)34-27-15-29(38)42-32(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-[[(2-methylphenyl)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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 90702440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).