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

C31H35N3O5S — CID 133261289

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

N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133261289) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133261289
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C31H35N3O5S/c1-39-28-13-7-10-25(18-28)20-33(30(35)22-40-21-24-14-16-27(17-15-24)34(37)38)29(19-23-8-3-2-4-9-23)31(36)32-26-11-5-6-12-26/h2-4,7-10,13-18,26,29H,5-6,11-12,19-22H2,1H3,(H,32,36)
• InChIKey: NBAWRSQXGWKUFQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133261289) is N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.

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

The InChIKey is NBAWRSQXGWKUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-39-28-13-7-10-25(18-28)20-33(30(35)22-40-21-24-14-16-27(17-15-24)34(37)38)29(19-23-8-3-2-4-9-23)31(36)32-26-11-5-6-12-26/h2-4,7-10,13-18,26,29H,5-6,11-12,19-22H2,1H3,(H,32,36).

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

N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 561.70 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).