N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide

C36H40N4O3 — CID 10231812

About N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide (PubChem CID 10231812) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
• PubChem CID: 10231812
• Molecular Formula: C36H40N4O3
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.31
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O
• InChI: InChI=1S/C36H40N4O3/c1-25(2)21-33(39-35(42)30-16-15-27-10-3-4-11-28(27)23-30)36(43)38-32-14-8-19-40(24-34(32)41)20-17-26-9-7-12-29(22-26)31-13-5-6-18-37-31/h3-7,9-13,15-16,18,22-23,25,32-33H,8,14,17,19-21,24H2,1-2H3,(H,38,43)(H,39,42)/t32?,33-/m0/s1
• InChIKey: HAEWQXGKXLGPAL-OBOZPERJSA-N
• XLogP: 5.44
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide (CID 10231812) is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide?

The InChIKey is HAEWQXGKXLGPAL-OBOZPERJSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-25(2)21-33(39-35(42)30-16-15-27-10-3-4-11-28(27)23-30)36(43)38-32-14-8-19-40(24-34(32)41)20-17-26-9-7-12-29(22-26)31-13-5-6-18-37-31/h3-7,9-13,15-16,18,22-23,25,32-33H,8,14,17,19-21,24H2,1-2H3,(H,38,43)(H,39,42)/t32?,33-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide?

N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 10231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).