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

C32H35Cl2F2N3O4S — CID 125096702

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

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125096702) has the molecular formula C32H35Cl2F2N3O4S and a molecular weight of 666.62 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 125096702
• Molecular Formula: C32H35Cl2F2N3O4S
• Molecular Weight: 666.62 g/mol
• Exact Mass: 665.17
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H35Cl2F2N3O4S/c1-44(42,43)39(25-14-16-28(35)29(36)20-25)17-7-12-31(40)38(21-23-13-15-26(33)27(34)18-23)30(19-22-8-3-2-4-9-22)32(41)37-24-10-5-6-11-24/h2-4,8-9,13-16,18,20,24,30H,5-7,10-12,17,19,21H2,1H3,(H,37,41)/t30-/m1/s1
• InChIKey: OPXCPLSYYXYECV-SSEXGKCCSA-N
• XLogP: 6.52
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 125096702) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

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

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc(F)c(F)c1.

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

The InChIKey is OPXCPLSYYXYECV-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35Cl2F2N3O4S/c1-44(42,43)39(25-14-16-28(35)29(36)20-25)17-7-12-31(40)38(21-23-13-15-26(33)27(34)18-23)30(19-22-8-3-2-4-9-22)32(41)37-24-10-5-6-11-24/h2-4,8-9,13-16,18,20,24,30H,5-7,10-12,17,19,21H2,1H3,(H,37,41)/t30-/m1/s1.

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

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 666.62 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125096702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).