N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

C32H36Cl2FN3O4S — CID 133249070

About N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 133249070) has the molecular formula C32H36Cl2FN3O4S and a molecular weight of 648.63 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 133249070
• Molecular Formula: C32H36Cl2FN3O4S
• Molecular Weight: 648.63 g/mol
• Exact Mass: 647.18
• IUPAC Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-21-25(33)15-18-28(29)34)19-7-12-31(39)37(22-24-13-16-26(35)17-14-24)30(20-23-8-3-2-4-9-23)32(40)36-27-10-5-6-11-27/h2-4,8-9,13-18,21,27,30H,5-7,10-12,19-20,22H2,1H3,(H,36,40)
• InChIKey: JDZNOFCTUQCLGS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 133249070) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cc(Cl)ccc1Cl.

What is the InChIKey of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?

The InChIKey is JDZNOFCTUQCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-21-25(33)15-18-28(29)34)19-7-12-31(39)37(22-24-13-16-26(35)17-14-24)30(20-23-8-3-2-4-9-23)32(40)36-27-10-5-6-11-27/h2-4,8-9,13-18,21,27,30H,5-7,10-12,19-20,22H2,1H3,(H,36,40).

What are the key properties of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 648.63 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133249070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).