2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C35H39N3O3 — CID 22457595

About 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 22457595) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
• PubChem CID: 22457595
• Molecular Formula: C35H39N3O3
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
• SMILES: CC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40)
• InChIKey: JUGWPUWQAXJTLD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?

The IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 22457595) is 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?

The canonical SMILES for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is CC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?

The InChIKey is JUGWPUWQAXJTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40).

What are the key properties of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?

2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 549.72 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 22457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).