4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide

C22H34N4O4S — CID 70338488

IUPAC4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C22H34N4O4S/c1-25(18-7-5-8-18)22(28)20(23)15-10-12-16(13-11-15)21(27)26(2)19-9-4-6-17(14-19)24-31(3,29)30/h4,6,9,14-16,18,20,24H,5,7-8,10-13,23H2,1-3H3/t15?,16?,20-/m0/s1
InChIKeyOAAHXCXBCTVNHR-PMTKGXAQSA-N
MW450.61 g/mol
LogP2.17
Rot. Bonds7

About 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide

4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 70338488) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide
PubChem CID70338488
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C22H34N4O4S/c1-25(18-7-5-8-18)22(28)20(23)15-10-12-16(13-11-15)21(27)26(2)19-9-4-6-17(14-19)24-31(3,29)30/h4,6,9,14-16,18,20,24H,5,7-8,10-13,23H2,1-3H3/t15?,16?,20-/m0/s1
InChIKeyOAAHXCXBCTVNHR-PMTKGXAQSA-N
XLogP2.17
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(methanesulfonamido)phenyl]-N-methylcyclohexanecarboxamide
CID 113094578
N-cyclohexyl-3-(methanesulfonamido)-N-methylbenzamide
CID 51274732
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
(2S)-2-amino-N-cyclobutyl-N-methyl-2-(4-methylcyclohexyl)acetamide
CID 70337039
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
CID 70337098
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
CID 143017169
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 70337533
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide
CID 70337082
N-(1-cyclopropylethyl)-3-(methanesulfonamido)-N-methylbenzamide
CID 42951669

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide (CID 70338488) is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is OAAHXCXBCTVNHR-PMTKGXAQSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-25(18-7-5-8-18)22(28)20(23)15-10-12-16(13-11-15)21(27)26(2)19-9-4-6-17(14-19)24-31(3,29)30/h4,6,9,14-16,18,20,24H,5,7-8,10-13,23H2,1-3H3/t15?,16?,20-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide?
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 70338488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).