methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate

C31H44N2O5S — CID 20699704

IUPACmethyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate
SMILESCCC(CC1CCCCC1)NCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O5S/c1-5-25(19-23-12-7-6-8-13-23)32-21-24-15-16-27(28(20-24)26-14-10-9-11-22(26)2)30(34)33-29(31(35)38-3)17-18-39(4,36)37/h9-11,14-16,20,23,25,29,32H,5-8,12-13,17-19,21H2,1-4H3,(H,33,34)
InChIKeyFGJIBKMPCOKBFN-UHFFFAOYSA-N
MW556.77 g/mol
LogP5.21
Rot. Bonds13

About methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate

methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate (PubChem CID 20699704) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate
PubChem CID20699704
Molecular FormulaC31H44N2O5S
Molecular Weight556.77 g/mol
Exact Mass556.30
IUPAC Namemethyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate
SMILESCCC(CC1CCCCC1)NCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O5S/c1-5-25(19-23-12-7-6-8-13-23)32-21-24-15-16-27(28(20-24)26-14-10-9-11-22(26)2)30(34)33-29(31(35)38-3)17-18-39(4,36)37/h9-11,14-16,20,23,25,29,32H,5-8,12-13,17-19,21H2,1-4H3,(H,33,34)
InChIKeyFGJIBKMPCOKBFN-UHFFFAOYSA-N
XLogP5.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
[[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate
CID 54478419
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623147
(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
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699097
(2S)-2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948734
2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623202
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate?
The IUPAC name of methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate (CID 20699704) is methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate is CCC(CC1CCCCC1)NCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate?
The InChIKey is FGJIBKMPCOKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-5-25(19-23-12-7-6-8-13-23)32-21-24-15-16-27(28(20-24)26-14-10-9-11-22(26)2)30(34)33-29(31(35)38-3)17-18-39(4,36)37/h9-11,14-16,20,23,25,29,32H,5-8,12-13,17-19,21H2,1-4H3,(H,33,34).
What are the key properties of methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate?
methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate has a molecular weight of 556.77 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-cyclohexylbutan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 20699704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).