4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C35H44ClN3O5S — CID 125078597

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125078597) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 125078597
• Molecular Formula: C35H44ClN3O5S
• Molecular Weight: 654.27 g/mol
• Exact Mass: 653.27
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C35H44ClN3O5S/c1-26-12-10-15-28(22-26)25-38(32(23-27-13-6-4-7-14-27)35(41)37-29-16-8-5-9-17-29)34(40)18-11-21-39(45(3,42)43)30-19-20-33(44-2)31(36)24-30/h4,6-7,10,12-15,19-20,22,24,29,32H,5,8-9,11,16-18,21,23,25H2,1-3H3,(H,37,41)/t32-/m1/s1
• InChIKey: LKTAFUYYDHOODS-JGCGQSQUSA-N
• XLogP: 6.29
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.27
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 125078597) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is LKTAFUYYDHOODS-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H44ClN3O5S/c1-26-12-10-15-28(22-26)25-38(32(23-27-13-6-4-7-14-27)35(41)37-29-16-8-5-9-17-29)34(40)18-11-21-39(45(3,42)43)30-19-20-33(44-2)31(36)24-30/h4,6-7,10,12-15,19-20,22,24,29,32H,5,8-9,11,16-18,21,23,25H2,1-3H3,(H,37,41)/t32-/m1/s1.

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 654.27 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125078597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).