(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

C31H45N3O4S — CID 100548459

IUPAC(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H45N3O4S/c1-5-25-18-20-28(21-19-25)34(39(4,37)38)22-10-13-30(35)33(23-26-16-14-24(3)15-17-26)29(6-2)31(36)32-27-11-8-7-9-12-27/h14-21,27,29H,5-13,22-23H2,1-4H3,(H,32,36)/t29-/m0/s1
InChIKeyKIVIKFGRSSJGRK-LJAQVGFWSA-N
MW555.79 g/mol
LogP5.36
Rot. Bonds13

About (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100548459) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100548459
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Name(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H45N3O4S/c1-5-25-18-20-28(21-19-25)34(39(4,37)38)22-10-13-30(35)33(23-26-16-14-24(3)15-17-26)29(6-2)31(36)32-27-11-8-7-9-12-27/h14-21,27,29H,5-13,22-23H2,1-4H3,(H,32,36)/t29-/m0/s1
InChIKeyKIVIKFGRSSJGRK-LJAQVGFWSA-N
XLogP5.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]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

(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056650
N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623253
(2R)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548524
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125068416
(2R)-N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547032
(2S)-N-cyclohexyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 100548459) is (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is KIVIKFGRSSJGRK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-5-25-18-20-28(21-19-25)34(39(4,37)38)22-10-13-30(35)33(23-26-16-14-24(3)15-17-26)29(6-2)31(36)32-27-11-8-7-9-12-27/h14-21,27,29H,5-13,22-23H2,1-4H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 555.79 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).