N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C35H43Cl2N3O4S — CID 125073741

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125073741) has the molecular formula C35H43Cl2N3O4S and a molecular weight of 672.72 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125073741
• Molecular Formula: C35H43Cl2N3O4S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 671.24
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C
• InChI: InChI=1S/C35H43Cl2N3O4S/c1-25-19-20-29(22-26(25)2)40(45(3,43)44)21-11-18-34(41)39(24-30-31(36)16-10-17-32(30)37)33(23-27-12-6-4-7-13-27)35(42)38-28-14-8-5-9-15-28/h4,6-7,10,12-13,16-17,19-20,22,28,33H,5,8-9,11,14-15,18,21,23-24H2,1-3H3,(H,38,42)/t33-/m1/s1
• InChIKey: HHDJKNWUWJMOFQ-MGBGTMOVSA-N
• XLogP: 7.25
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 125073741) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C.

What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is HHDJKNWUWJMOFQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H43Cl2N3O4S/c1-25-19-20-29(22-26(25)2)40(45(3,43)44)21-11-18-34(41)39(24-30-31(36)16-10-17-32(30)37)33(23-27-12-6-4-7-13-27)35(42)38-28-14-8-5-9-15-28/h4,6-7,10,12-13,16-17,19-20,22,28,33H,5,8-9,11,14-15,18,21,23-24H2,1-3H3,(H,38,42)/t33-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 672.72 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).