N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

C26H33FN4O7S — CID 132629406

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (PubChem CID 132629406) has the molecular formula C26H33FN4O7S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• PubChem CID: 132629406
• Molecular Formula: C26H33FN4O7S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.21
• IUPAC Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C26H33FN4O7S/c1-4-22(26(33)28-20-7-5-6-8-20)29(16-18-9-11-19(27)12-10-18)25(32)17-30(39(3,36)37)23-15-21(31(34)35)13-14-24(23)38-2/h9-15,20,22H,4-8,16-17H2,1-3H3,(H,28,33)
• InChIKey: OTPPXEKHHCFBRV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (CID 132629406) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The InChIKey is OTPPXEKHHCFBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O7S/c1-4-22(26(33)28-20-7-5-6-8-20)29(16-18-9-11-19(27)12-10-18)25(32)17-30(39(3,36)37)23-15-21(31(34)35)13-14-24(23)38-2/h9-15,20,22H,4-8,16-17H2,1-3H3,(H,28,33).

What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide has a molecular weight of 564.64 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132629406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).