N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C21H32N2O3S — CID 7355074

IUPACN-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H](CCSC)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C21H32N2O3S/c1-15-8-10-16(11-9-15)20(24)23-18(12-13-27-3)21(25)22-14-17-6-4-5-7-19(17)26-2/h4-7,15-16,18H,8-14H2,1-3H3,(H,22,25)(H,23,24)/t15?,16?,18-/m1/s1
InChIKeyKVEYKZAFENYHTE-LEOMRAHMSA-N
MW392.57 g/mol
LogP3.38
Rot. Bonds9

About N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 7355074) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID7355074
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC NameN-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H](CCSC)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C21H32N2O3S/c1-15-8-10-16(11-9-15)20(24)23-18(12-13-27-3)21(25)22-14-17-6-4-5-7-19(17)26-2/h4-7,15-16,18H,8-14H2,1-3H3,(H,22,25)(H,23,24)/t15?,16?,18-/m1/s1
InChIKeyKVEYKZAFENYHTE-LEOMRAHMSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55981451
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
CID 7299440
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
1-N-[(2-methoxyphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148544
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 131841855
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
2-(benzenesulfonamido)-N-[(2-cyclopentyloxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55930683
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 7355074) is N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is COc1ccccc1CNC(=O)[C@@H](CCSC)NC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is KVEYKZAFENYHTE-LEOMRAHMSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15-8-10-16(11-9-15)20(24)23-18(12-13-27-3)21(25)22-14-17-6-4-5-7-19(17)26-2/h4-7,15-16,18H,8-14H2,1-3H3,(H,22,25)(H,23,24)/t15?,16?,18-/m1/s1.
What are the key properties of N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 7355074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).