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

C34H41Cl2N3O4S — CID 100663368

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C34H41Cl2N3O4S/c1-25-13-9-10-20-31(25)39(44(2,42)43)22-12-21-33(40)38(24-28-29(35)18-11-19-30(28)36)32(23-26-14-5-3-6-15-26)34(41)37-27-16-7-4-8-17-27/h3,5-6,9-11,13-15,18-20,27,32H,4,7-8,12,16-17,21-24H2,1-2H3,(H,37,41)/t32-/m0/s1
InChIKeySAMRZUSXLKZYDH-YTTGMZPUSA-N
MW658.69 g/mol
LogP6.94
Rot. Bonds13

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

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100663368) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100663368
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C34H41Cl2N3O4S/c1-25-13-9-10-20-31(25)39(44(2,42)43)22-12-21-33(40)38(24-28-29(35)18-11-19-30(28)36)32(23-26-14-5-3-6-15-26)34(41)37-27-16-7-4-8-17-27/h3,5-6,9-11,13-15,18-20,27,32H,4,7-8,12,16-17,21-24H2,1-2H3,(H,37,41)/t32-/m0/s1
InChIKeySAMRZUSXLKZYDH-YTTGMZPUSA-N
XLogP6.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133261242
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133212578
N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594282
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125100883
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125104316
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125073741
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125089455
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125088116
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125080929
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125087367
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133252753
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133261222

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 100663368) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is SAMRZUSXLKZYDH-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-25-13-9-10-20-31(25)39(44(2,42)43)22-12-21-33(40)38(24-28-29(35)18-11-19-30(28)36)32(23-26-14-5-3-6-15-26)34(41)37-27-16-7-4-8-17-27/h3,5-6,9-11,13-15,18-20,27,32H,4,7-8,12,16-17,21-24H2,1-2H3,(H,37,41)/t32-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 658.69 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100663368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).