2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H46N2O6S2 — CID 20623314

IUPAC2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(S(C)(=O)=O)CC2COCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H46N2O6S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-42-2)19-35-20-27(43(3,39)40)18-26(35)22-41-21-24-10-5-4-6-11-24/h7-9,12-14,17,24,26-27,31H,4-6,10-11,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPIJAXQOWSUDSLR-UHFFFAOYSA-N
MW630.87 g/mol
LogP5.18
Rot. Bonds14

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

2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623314) has the molecular formula C33H46N2O6S2 and a molecular weight of 630.87 g/mol. Its IUPAC name is 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623314
Molecular FormulaC33H46N2O6S2
Molecular Weight630.87 g/mol
Exact Mass630.28
IUPAC Name2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN2CC(S(C)(=O)=O)CC2COCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H46N2O6S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-42-2)19-35-20-27(43(3,39)40)18-26(35)22-41-21-24-10-5-4-6-11-24/h7-9,12-14,17,24,26-27,31H,4-6,10-11,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPIJAXQOWSUDSLR-UHFFFAOYSA-N
XLogP5.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001393
(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-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623423
(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228571
(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001436
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfonyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926528
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152
methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649151
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623314) is 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN2CC(S(C)(=O)=O)CC2COCC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PIJAXQOWSUDSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-42-2)19-35-20-27(43(3,39)40)18-26(35)22-41-21-24-10-5-4-6-11-24/h7-9,12-14,17,24,26-27,31H,4-6,10-11,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 630.87 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).