3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide

C28H31N5O5 — CID 24789201

About 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide (PubChem CID 24789201) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
• PubChem CID: 24789201
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
• SMILES: NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H31N5O5/c29-26(34)18-24(31-27(35)17-20-8-3-7-19-6-1-2-9-22(19)20)21-11-12-23(25(16-21)33(37)38)30-13-5-15-32-14-4-10-28(32)36/h1-3,6-9,11-12,16,24,30H,4-5,10,13-15,17-18H2,(H2,29,34)(H,31,35)
• InChIKey: LBHVYPVROHZZIC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?

The IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide (CID 24789201) is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide.

What is the SMILES notation for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?

The canonical SMILES for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide is NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?

The InChIKey is LBHVYPVROHZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c29-26(34)18-24(31-27(35)17-20-8-3-7-19-6-1-2-9-22(19)20)21-11-12-23(25(16-21)33(37)38)30-13-5-15-32-14-4-10-28(32)36/h1-3,6-9,11-12,16,24,30H,4-5,10,13-15,17-18H2,(H2,29,34)(H,31,35).

What are the key properties of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide?

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide has a molecular weight of 517.59 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide is sourced from PubChem (CID 24789201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).