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

C26H33N3O4S — CID 132617272

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

N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132617272) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 132617272
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H33N3O4S/c1-3-24(26(31)27-22-10-6-7-11-22)28(16-21-9-5-4-8-19(21)2)25(30)18-34-17-20-12-14-23(15-13-20)29(32)33/h4-5,8-9,12-15,22,24H,3,6-7,10-11,16-18H2,1-2H3,(H,27,31)
• InChIKey: WWKZDRWQWAXICI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	5.00
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-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132617272) is N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WWKZDRWQWAXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-24(26(31)27-22-10-6-7-11-22)28(16-21-9-5-4-8-19(21)2)25(30)18-34-17-20-12-14-23(15-13-20)29(32)33/h4-5,8-9,12-15,22,24H,3,6-7,10-11,16-18H2,1-2H3,(H,27,31).

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

N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 483.63 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132617272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).