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

C32H44N2O4S2 — CID 20623285

IUPAC2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(SC)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H44N2O4S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-39-2)19-34-20-26(40-3)18-24(34)21-38-25-10-5-4-6-11-25/h7-9,12-14,17,24-26,30H,4-6,10-11,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyBAECSVYRFXUSER-UHFFFAOYSA-N
MW584.85 g/mol
LogP6.25
Rot. Bonds13

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

2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623285) has the molecular formula C32H44N2O4S2 and a molecular weight of 584.85 g/mol. Its IUPAC name is 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623285
Molecular FormulaC32H44N2O4S2
Molecular Weight584.85 g/mol
Exact Mass584.27
IUPAC Name2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(SC)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H44N2O4S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-39-2)19-34-20-26(40-3)18-24(34)21-38-25-10-5-4-6-11-25/h7-9,12-14,17,24-26,30H,4-6,10-11,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyBAECSVYRFXUSER-UHFFFAOYSA-N
XLogP6.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
(2S)-2-[[4-[[(2S)-2-(cyclohexylmethoxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949605
(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-[[2-(cyclohexyloxymethyl)-4,4-difluoropyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648705
2-[[4-[[3-(cyclohexyloxymethyl)-1,2-oxazolidin-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001359
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-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623411
2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623282
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948587
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152
(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926838

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623285) is 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN2CC(SC)CC2COC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BAECSVYRFXUSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-39-2)19-34-20-26(40-3)18-24(34)21-38-25-10-5-4-6-11-25/h7-9,12-14,17,24-26,30H,4-6,10-11,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 584.85 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).