N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

C32H36Cl2FN3O4S — CID 100537754

About N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100537754) has the molecular formula C32H36Cl2FN3O4S and a molecular weight of 648.63 g/mol. Its IUPAC name is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 100537754
• Molecular Formula: C32H36Cl2FN3O4S
• Molecular Weight: 648.63 g/mol
• Exact Mass: 647.18
• IUPAC Name: N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F
• InChI: InChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-15-8-7-14-28(29)35)19-9-16-31(39)37(22-24-17-18-26(33)27(34)20-24)30(21-23-10-3-2-4-11-23)32(40)36-25-12-5-6-13-25/h2-4,7-8,10-11,14-15,17-18,20,25,30H,5-6,9,12-13,16,19,21-22H2,1H3,(H,36,40)/t30-/m0/s1
• InChIKey: MHUXZVLQSPCHHN-PMERELPUSA-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-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 100537754) is N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1F.

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

The InChIKey is MHUXZVLQSPCHHN-PMERELPUSA-N. The full InChI is InChI=1S/C32H36Cl2FN3O4S/c1-43(41,42)38(29-15-8-7-14-28(29)35)19-9-16-31(39)37(22-24-17-18-26(33)27(34)20-24)30(21-23-10-3-2-4-11-23)32(40)36-25-12-5-6-13-25/h2-4,7-8,10-11,14-15,17-18,20,25,30H,5-6,9,12-13,16,19,21-22H2,1H3,(H,36,40)/t30-/m0/s1.

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

N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)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-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100537754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).