2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H38F2N2O3S — CID 20699427

IUPAC2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H38F2N2O3S/c1-22-8-6-7-11-28(22)30-18-23(12-13-29(30)32(38)36-31(33(39)40)14-15-41-2)20-37(27-9-4-3-5-10-27)21-24-16-25(34)19-26(35)17-24/h6-8,11-13,16-19,27,31H,3-5,9-10,14-15,20-21H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyOTOOASWSOWKLIY-UHFFFAOYSA-N
MW580.74 g/mol
LogP7.21
Rot. Bonds12

About 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699427) has the molecular formula C33H38F2N2O3S and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20699427
Molecular FormulaC33H38F2N2O3S
Molecular Weight580.74 g/mol
Exact Mass580.26
IUPAC Name2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H38F2N2O3S/c1-22-8-6-7-11-28(22)30-18-23(12-13-29(30)32(38)36-31(33(39)40)14-15-41-2)20-37(27-9-4-3-5-10-27)21-24-16-25(34)19-26(35)17-24/h6-8,11-13,16-19,27,31H,3-5,9-10,14-15,20-21H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyOTOOASWSOWKLIY-UHFFFAOYSA-N
XLogP7.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 149051121
lithium;(2S)-2-[[4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014471
(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949102
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953489
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623195
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57024301
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
CID 158522350
(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90825504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699427) is 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OTOOASWSOWKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O3S/c1-22-8-6-7-11-28(22)30-18-23(12-13-29(30)32(38)36-31(33(39)40)14-15-41-2)20-37(27-9-4-3-5-10-27)21-24-16-25(34)19-26(35)17-24/h6-8,11-13,16-19,27,31H,3-5,9-10,14-15,20-21H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 580.74 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).