methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate

C31H43NO4 — CID 90897332

IUPACmethyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCC[C@H](CC1CCCCC1)N(Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H43NO4/c1-7-25(19-23-14-9-8-10-15-23)32(30(34)36-31(3,4)5)21-24-17-18-27(29(33)35-6)28(20-24)26-16-12-11-13-22(26)2/h11-13,16-18,20,23,25H,7-10,14-15,19,21H2,1-6H3/t25-/m1/s1
InChIKeyRLLQZEKGHNMAHR-RUZDIDTESA-N
MW493.69 g/mol
LogP7.93
Rot. Bonds8

About methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 90897332) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID90897332
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Namemethyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCC[C@H](CC1CCCCC1)N(Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H43NO4/c1-7-25(19-23-14-9-8-10-15-23)32(30(34)36-31(3,4)5)21-24-17-18-27(29(33)35-6)28(20-24)26-16-12-11-13-22(26)2/h11-13,16-18,20,23,25H,7-10,14-15,19,21H2,1-6H3/t25-/m1/s1
InChIKeyRLLQZEKGHNMAHR-RUZDIDTESA-N
XLogP7.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949354
(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 149051121
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
CID 20699859
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948882
methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
CID 90995062
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
CID 161394918
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate (CID 90897332) is methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate is CC[C@H](CC1CCCCC1)N(Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is RLLQZEKGHNMAHR-RUZDIDTESA-N. The full InChI is InChI=1S/C31H43NO4/c1-7-25(19-23-14-9-8-10-15-23)32(30(34)36-31(3,4)5)21-24-17-18-27(29(33)35-6)28(20-24)26-16-12-11-13-22(26)2/h11-13,16-18,20,23,25H,7-10,14-15,19,21H2,1-6H3/t25-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 493.69 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 90897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).