N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C31H35N3O4S — CID 133264356

About N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133264356) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133264356
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C31H35N3O4S/c1-23-11-13-25(14-12-23)20-33(30(35)22-39-21-26-15-17-28(18-16-26)34(37)38)29(19-24-7-3-2-4-8-24)31(36)32-27-9-5-6-10-27/h2-4,7-8,11-18,27,29H,5-6,9-10,19-22H2,1H3,(H,32,36)
• InChIKey: ZJKLXPDNTMKXTR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133264356) is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.

What is the InChIKey of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The InChIKey is ZJKLXPDNTMKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-23-11-13-25(14-12-23)20-33(30(35)22-39-21-26-15-17-28(18-16-26)34(37)38)29(19-24-7-3-2-4-8-24)31(36)32-27-9-5-6-10-27/h2-4,7-8,11-18,27,29H,5-6,9-10,19-22H2,1H3,(H,32,36).

What are the key properties of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 545.71 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133264356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).