N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide

C22H33N3O4S — CID 70337098

IUPACN-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
SMILESCN(C(=O)[C@@H](N)C1CCC(NC(=O)c2ccccc2CS(C)(=O)=O)CC1)C1CCC1
InChIInChI=1S/C22H33N3O4S/c1-25(18-7-5-8-18)22(27)20(23)15-10-12-17(13-11-15)24-21(26)19-9-4-3-6-16(19)14-30(2,28)29/h3-4,6,9,15,17-18,20H,5,7-8,10-14,23H2,1-2H3,(H,24,26)/t15?,17?,20-/m0/s1
InChIKeyGCYAHOVHWUPIMR-LAGYLCCXSA-N
MW435.59 g/mol
LogP1.86
Rot. Bonds7

About N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide

N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide (PubChem CID 70337098) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
PubChem CID70337098
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
SMILESCN(C(=O)[C@@H](N)C1CCC(NC(=O)c2ccccc2CS(C)(=O)=O)CC1)C1CCC1
InChIInChI=1S/C22H33N3O4S/c1-25(18-7-5-8-18)22(27)20(23)15-10-12-17(13-11-15)24-21(26)19-9-4-3-6-16(19)14-30(2,28)29/h3-4,6,9,15,17-18,20H,5,7-8,10-14,23H2,1-2H3,(H,24,26)/t15?,17?,20-/m0/s1
InChIKeyGCYAHOVHWUPIMR-LAGYLCCXSA-N
XLogP1.86
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide 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

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
methyl N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]carbamate
CID 70338011
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-3-phenylmethoxypropanamide
CID 70338458
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]acetamide
CID 70337947
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
CID 70338510
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
CID 70338432
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
CID 143017169
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
2-amino-N-cyclobutyl-N-methyl-2-[4-(methylsulfanylamino)cyclohexyl]acetamide
CID 143017092
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide (CID 70337098) is N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide is CN(C(=O)[C@@H](N)C1CCC(NC(=O)c2ccccc2CS(C)(=O)=O)CC1)C1CCC1.
What is the InChIKey of N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide?
The InChIKey is GCYAHOVHWUPIMR-LAGYLCCXSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-25(18-7-5-8-18)22(27)20(23)15-10-12-17(13-11-15)24-21(26)19-9-4-3-6-16(19)14-30(2,28)29/h3-4,6,9,15,17-18,20H,5,7-8,10-14,23H2,1-2H3,(H,24,26)/t15?,17?,20-/m0/s1.
What are the key properties of N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide?
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide has a molecular weight of 435.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 70337098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).