methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H51NO3S — CID 70228566

IUPACmethyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(c1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1)C(C)(C)CCCC1CCCCC1
InChIInChI=1S/C35H51NO3S/c1-7-31(35(3,4)22-13-17-26-15-9-8-10-16-26)27-19-20-29(30(24-27)28-18-12-11-14-25(28)2)33(37)36-32(21-23-40-6)34(38)39-5/h11-12,14,18-20,24,26,31-32H,7-10,13,15-17,21-23H2,1-6H3,(H,36,37)/t31?,32-/m0/s1
InChIKeyMMPAWBFGDQYCHG-JYUUXGOASA-N
MW565.86 g/mol
LogP8.96
Rot. Bonds14

About methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70228566) has the molecular formula C35H51NO3S and a molecular weight of 565.86 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID70228566
Molecular FormulaC35H51NO3S
Molecular Weight565.86 g/mol
Exact Mass565.36
IUPAC Namemethyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCC(c1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1)C(C)(C)CCCC1CCCCC1
InChIInChI=1S/C35H51NO3S/c1-7-31(35(3,4)22-13-17-26-15-9-8-10-16-26)27-19-20-29(30(24-27)28-18-12-11-14-25(28)2)33(37)36-32(21-23-40-6)34(38)39-5/h11-12,14,18-20,24,26,31-32H,7-10,13,15-17,21-23H2,1-6H3,(H,36,37)/t31?,32-/m0/s1
InChIKeyMMPAWBFGDQYCHG-JYUUXGOASA-N
XLogP8.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.86
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate 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
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl 2-[[4-[3-(cyclohexylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699770
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
CID 172865368
CID 172865368
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
CID 70229467
CID 70229467
2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70226433
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methyl (2S)-2-[[4-[3-(butylamino)-2-cyclohexyl-3-oxopropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91057317

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 70228566) is methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCC(c1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1)C(C)(C)CCCC1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MMPAWBFGDQYCHG-JYUUXGOASA-N. The full InChI is InChI=1S/C35H51NO3S/c1-7-31(35(3,4)22-13-17-26-15-9-8-10-16-26)27-19-20-29(30(24-27)28-18-12-11-14-25(28)2)33(37)36-32(21-23-40-6)34(38)39-5/h11-12,14,18-20,24,26,31-32H,7-10,13,15-17,21-23H2,1-6H3,(H,36,37)/t31?,32-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 565.86 g/mol, XLogP of 8.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(7-cyclohexyl-4,4-dimethylheptan-3-yl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70228566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).