(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

C32H38N2O6S2 — CID 59948587

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCSC1C[C@@H](COc2ccccc2)N(Cc2ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1
InChIInChI=1S/C32H38N2O6S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(41-2)18-24(34)21-40-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30-/m0/s1
InChIKeyQFBVEOYKJPEKLZ-TVQFGDNFSA-N
MW610.80 g/mol
LogP4.66
Rot. Bonds13

About (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59948587) has the molecular formula C32H38N2O6S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID59948587
Molecular FormulaC32H38N2O6S2
Molecular Weight610.80 g/mol
Exact Mass610.22
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCSC1C[C@@H](COc2ccccc2)N(Cc2ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1
InChIInChI=1S/C32H38N2O6S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(41-2)18-24(34)21-40-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30-/m0/s1
InChIKeyQFBVEOYKJPEKLZ-TVQFGDNFSA-N
XLogP4.66
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926838
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948444
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948477
(2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948700
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948839
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949059
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
[1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium
CID 147551167
2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623282
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59948587) is (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is CSC1C[C@@H](COc2ccccc2)N(Cc2ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is QFBVEOYKJPEKLZ-TVQFGDNFSA-N. The full InChI is InChI=1S/C32H38N2O6S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(41-2)18-24(34)21-40-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 610.80 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59948587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).