methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C31H43FN2O3S — CID 91035284

IUPACmethyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCF)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C31H43FN2O3S/c1-23-9-7-8-12-26(23)28-21-25(22-34(19-17-32)18-15-24-10-5-4-6-11-24)13-14-27(28)30(35)33-29(16-20-38-3)31(36)37-2/h7-9,12-14,21,24,29H,4-6,10-11,15-20,22H2,1-3H3,(H,33,35)/t29-/m0/s1
InChIKeyQLGUDMWZOPDROK-LJAQVGFWSA-N
MW542.76 g/mol
LogP6.43
Rot. Bonds14

About methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91035284) has the molecular formula C31H43FN2O3S and a molecular weight of 542.76 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91035284
Molecular FormulaC31H43FN2O3S
Molecular Weight542.76 g/mol
Exact Mass542.30
IUPAC Namemethyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCF)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C31H43FN2O3S/c1-23-9-7-8-12-26(23)28-21-25(22-34(19-17-32)18-15-24-10-5-4-6-11-24)13-14-27(28)30(35)33-29(16-20-38-3)31(36)37-2/h7-9,12-14,21,24,29H,4-6,10-11,15-20,22H2,1-3H3,(H,33,35)/t29-/m0/s1
InChIKeyQLGUDMWZOPDROK-LJAQVGFWSA-N
XLogP6.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
CID 172865368
CID 172865368
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91035284) is methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCF)CCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is QLGUDMWZOPDROK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H43FN2O3S/c1-23-9-7-8-12-26(23)28-21-25(22-34(19-17-32)18-15-24-10-5-4-6-11-24)13-14-27(28)30(35)33-29(16-20-38-3)31(36)37-2/h7-9,12-14,21,24,29H,4-6,10-11,15-20,22H2,1-3H3,(H,33,35)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 542.76 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91035284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).