4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide

C22H33N3O3S — CID 70337533

IUPAC4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
SMILESCN(C(=O)[C@@H](N)C1CCC(C(=O)Nc2ccc(CS(C)=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33N3O3S/c1-25(19-4-3-5-19)22(27)20(23)16-8-10-17(11-9-16)21(26)24-18-12-6-15(7-13-18)14-29(2)28/h6-7,12-13,16-17,19-20H,3-5,8-11,14,23H2,1-2H3,(H,24,26)/t16?,17?,20-,29?/m0/s1
InChIKeyVJIXQVVSIFGHEN-LTPPAFMBSA-N
MW419.59 g/mol
LogP2.65
Rot. Bonds7

About 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide

4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 70337533) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID70337533
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
SMILESCN(C(=O)[C@@H](N)C1CCC(C(=O)Nc2ccc(CS(C)=O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33N3O3S/c1-25(19-4-3-5-19)22(27)20(23)16-8-10-17(11-9-16)21(26)24-18-12-6-15(7-13-18)14-29(2)28/h6-7,12-13,16-17,19-20H,3-5,8-11,14,23H2,1-2H3,(H,24,26)/t16?,17?,20-,29?/m0/s1
InChIKeyVJIXQVVSIFGHEN-LTPPAFMBSA-N
XLogP2.65
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

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-N-cyclobutyl-N-methyl-2-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]acetamide
CID 70337947
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
4-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 60849621
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
CID 143016994
3-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 63041991
N-[4-[2-[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 134699293
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
N-[4-(hydroxymethyl)phenyl]cyclobutanecarboxamide
CID 64792635
4-N-butan-2-yl-1-N-(4-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145490
4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
CID 70338432

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide (CID 70337533) is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide is CN(C(=O)[C@@H](N)C1CCC(C(=O)Nc2ccc(CS(C)=O)cc2)CC1)C1CCC1.
What is the InChIKey of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is VJIXQVVSIFGHEN-LTPPAFMBSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-25(19-4-3-5-19)22(27)20(23)16-8-10-17(11-9-16)21(26)24-18-12-6-15(7-13-18)14-29(2)28/h6-7,12-13,16-17,19-20H,3-5,8-11,14,23H2,1-2H3,(H,24,26)/t16?,17?,20-,29?/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide?
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70337533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).