2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H40F2N2O4S — CID 20648705

IUPAC2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(F)(F)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H40F2N2O4S/c1-21-8-6-7-11-25(21)27-16-22(12-13-26(27)29(36)34-28(30(37)38)14-15-40-2)18-35-20-31(32,33)17-23(35)19-39-24-9-4-3-5-10-24/h6-8,11-13,16,23-24,28H,3-5,9-10,14-15,17-20H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyZUBDQKGEUFKQMO-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.16
Rot. Bonds12

About 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20648705) has the molecular formula C31H40F2N2O4S and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20648705
Molecular FormulaC31H40F2N2O4S
Molecular Weight574.73 g/mol
Exact Mass574.27
IUPAC Name2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(F)(F)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H40F2N2O4S/c1-21-8-6-7-11-25(21)27-16-22(12-13-26(27)29(36)34-28(30(37)38)14-15-40-2)18-35-20-31(32,33)17-23(35)19-39-24-9-4-3-5-10-24/h6-8,11-13,16,23-24,28H,3-5,9-10,14-15,17-20H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyZUBDQKGEUFKQMO-UHFFFAOYSA-N
XLogP6.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001359
(2S)-2-[[4-[[(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926835
2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001436
2-[[4-[[2-(cyclohexylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001393
(2S)-2-[[4-[[(2S)-2-(cyclohexylmethoxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949605
2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623314
2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623423
2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623282
2-[[4-[(2-ethyl-4-methoxypyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648710
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20648705) is 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN2CC(F)(F)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZUBDQKGEUFKQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N2O4S/c1-21-8-6-7-11-25(21)27-16-22(12-13-26(27)29(36)34-28(30(37)38)14-15-40-2)18-35-20-31(32,33)17-23(35)19-39-24-9-4-3-5-10-24/h6-8,11-13,16,23-24,28H,3-5,9-10,14-15,17-20H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 574.73 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20648705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).