methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate

C20H27ClN2O4 — CID 46603286

IUPACmethyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CCCCC1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)16(22-17(24)14-9-5-6-10-15(14)21)18(25)23-20(19(26)27-3)11-7-4-8-12-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWKCVGDDRNMIKTO-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.09
Rot. Bonds6

About methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 46603286) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
PubChem CID46603286
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Namemethyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CCCCC1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)16(22-17(24)14-9-5-6-10-15(14)21)18(25)23-20(19(26)27-3)11-7-4-8-12-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWKCVGDDRNMIKTO-UHFFFAOYSA-N
XLogP3.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate 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

2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
2-chloro-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9327127
2-chloro-N-[1-[[4-(methoxymethyl)piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 120889665
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120674933
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 39118078
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119701267

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate (CID 46603286) is methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CCCCC1.
What is the InChIKey of methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is WKCVGDDRNMIKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-13(2)16(22-17(24)14-9-5-6-10-15(14)21)18(25)23-20(19(26)27-3)11-7-4-8-12-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).