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

C30H32ClN3O4S — CID 133247853

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

2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247853) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133247853
• Molecular Formula: C30H32ClN3O4S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H32ClN3O4S/c31-25-10-6-9-24(17-25)19-33(29(35)21-39-20-23-13-15-27(16-14-23)34(37)38)28(18-22-7-2-1-3-8-22)30(36)32-26-11-4-5-12-26/h1-3,6-10,13-17,26,28H,4-5,11-12,18-21H2,(H,32,36)
• InChIKey: ORWIRTPQSYTACE-UHFFFAOYSA-N
• XLogP: 6.18
• 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	566.12
LogP ≤ 5	6.18
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 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247853) is 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ORWIRTPQSYTACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c31-25-10-6-9-24(17-25)19-33(29(35)21-39-20-23-13-15-27(16-14-23)34(37)38)28(18-22-7-2-1-3-8-22)30(36)32-26-11-4-5-12-26/h1-3,6-10,13-17,26,28H,4-5,11-12,18-21H2,(H,32,36).

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

2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 566.12 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).