4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide

C33H38Cl3N3O4S — CID 100536346

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

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide (PubChem CID 100536346) has the molecular formula C33H38Cl3N3O4S and a molecular weight of 679.11 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 100536346
• Molecular Formula: C33H38Cl3N3O4S
• Molecular Weight: 679.11 g/mol
• Exact Mass: 677.16
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C33H38Cl3N3O4S/c1-23-14-16-26(34)21-30(23)39(44(2,42)43)18-8-13-32(40)38(22-25-15-17-28(35)29(36)19-25)31(20-24-9-4-3-5-10-24)33(41)37-27-11-6-7-12-27/h3-5,9-10,14-17,19,21,27,31H,6-8,11-13,18,20,22H2,1-2H3,(H,37,41)/t31-/m0/s1
• InChIKey: XBJUKUOJXSXBKX-HKBQPEDESA-N
• XLogP: 7.20
• 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	679.11
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide (CID 100536346) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

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

The InChIKey is XBJUKUOJXSXBKX-HKBQPEDESA-N. The full InChI is InChI=1S/C33H38Cl3N3O4S/c1-23-14-16-26(34)21-30(23)39(44(2,42)43)18-8-13-32(40)38(22-25-15-17-28(35)29(36)19-25)31(20-24-9-4-3-5-10-24)33(41)37-27-11-6-7-12-27/h3-5,9-10,14-17,19,21,27,31H,6-8,11-13,18,20,22H2,1-2H3,(H,37,41)/t31-/m0/s1.

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

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide has a molecular weight of 679.11 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100536346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).