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

C23H33N3O3 — CID 143017169

IUPAC4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
SMILESC=C(O)Cc1ccccc1NC(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C23H33N3O3/c1-15(27)14-18-6-3-4-9-20(18)25-22(28)17-12-10-16(11-13-17)21(24)23(29)26(2)19-7-5-8-19/h3-4,6,9,16-17,19,21,27H,1,5,7-8,10-14,24H2,2H3,(H,25,28)/t16?,17?,21-/m0/s1
InChIKeyLMKZHLAGUIDJKT-BPZDKFOGSA-N
MW399.54 g/mol
LogP3.38
Rot. Bonds7

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

4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 143017169) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
PubChem CID143017169
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
SMILESC=C(O)Cc1ccccc1NC(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C23H33N3O3/c1-15(27)14-18-6-3-4-9-20(18)25-22(28)17-12-10-16(11-13-17)21(24)23(29)26(2)19-7-5-8-19/h3-4,6,9,16-17,19,21,27H,1,5,7-8,10-14,24H2,2H3,(H,25,28)/t16?,17?,21-/m0/s1
InChIKeyLMKZHLAGUIDJKT-BPZDKFOGSA-N
XLogP3.38
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746
(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-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 70337533
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
4-propan-2-yl-N-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 174928613
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
N-[2-[(dimethylamino)methyl]phenyl]cyclohexanecarboxamide
CID 31969965
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
CID 70337098
N-cyclohexyl-2-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 4938931
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
CID 143016994
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide (CID 143017169) is 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide is C=C(O)Cc1ccccc1NC(=O)C1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.
What is the InChIKey of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is LMKZHLAGUIDJKT-BPZDKFOGSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-15(27)14-18-6-3-4-9-20(18)25-22(28)17-12-10-16(11-13-17)21(24)23(29)26(2)19-7-5-8-19/h3-4,6,9,16-17,19,21,27H,1,5,7-8,10-14,24H2,2H3,(H,25,28)/t16?,17?,21-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide?
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 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-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 143017169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).