(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide

C35H41ClN6O4S — CID 158677919

IUPAC(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)cc1
InChIInChI=1S/C35H41ClN6O4S/c1-22-4-17-30(47(45,46)42(2)3)20-31(22)25-9-5-23(6-10-25)18-28(19-32(43)26-11-7-24(21-37)8-12-26)34(44)38-29-15-13-27(14-16-29)33-39-35(36)41-40-33/h4-6,9-10,13-17,20,24,26,28H,7-8,11-12,18-19,21,37H2,1-3H3,(H,38,44)(H,39,40,41)/t24?,26?,28-/m1/s1
InChIKeyIETGUDCGEJYVNV-SKGNGKIFSA-N
MW677.27 g/mol
LogP5.87
Rot. Bonds12

About (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 158677919) has the molecular formula C35H41ClN6O4S and a molecular weight of 677.27 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
PubChem CID158677919
Molecular FormulaC35H41ClN6O4S
Molecular Weight677.27 g/mol
Exact Mass676.26
IUPAC Name(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)cc1
InChIInChI=1S/C35H41ClN6O4S/c1-22-4-17-30(47(45,46)42(2)3)20-31(22)25-9-5-23(6-10-25)18-28(19-32(43)26-11-7-24(21-37)8-12-26)34(44)38-29-15-13-27(14-16-29)33-39-35(36)41-40-33/h4-6,9-10,13-17,20,24,26,28H,7-8,11-12,18-19,21,37H2,1-3H3,(H,38,44)(H,39,40,41)/t24?,26?,28-/m1/s1
InChIKeyIETGUDCGEJYVNV-SKGNGKIFSA-N
XLogP5.87
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.27
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide 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)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide
CID 148509355
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459196
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
CID 159039502
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
4-(aminomethyl)-N-[3-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 123874876
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 157167623
3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 147932515
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
CID 148680651
4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 147669936
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide?
The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide (CID 158677919) is (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)cc1.
What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide?
The InChIKey is IETGUDCGEJYVNV-SKGNGKIFSA-N. The full InChI is InChI=1S/C35H41ClN6O4S/c1-22-4-17-30(47(45,46)42(2)3)20-31(22)25-9-5-23(6-10-25)18-28(19-32(43)26-11-7-24(21-37)8-12-26)34(44)38-29-15-13-27(14-16-29)33-39-35(36)41-40-33/h4-6,9-10,13-17,20,24,26,28H,7-8,11-12,18-19,21,37H2,1-3H3,(H,38,44)(H,39,40,41)/t24?,26?,28-/m1/s1.
What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide?
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 677.27 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 158677919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).