(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H40N2O5S2 — CID 59927015

IUPAC(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN2[C@@H](Cc3ccccc3)CC[C@@H]2CS(C)(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O5S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-41-2)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-42(3,39)40/h4-13,16,20,26-27,31H,14-15,17-19,21-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27-,31+/m1/s1
InChIKeyJXLJMMWPLAWAGR-JFPMUIDKSA-N
MW608.83 g/mol
LogP5.22
Rot. Bonds13

About (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59927015) has the molecular formula C33H40N2O5S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59927015
Molecular FormulaC33H40N2O5S2
Molecular Weight608.83 g/mol
Exact Mass608.24
IUPAC Name(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN2[C@@H](Cc3ccccc3)CC[C@@H]2CS(C)(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O5S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-41-2)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-42(3,39)40/h4-13,16,20,26-27,31H,14-15,17-19,21-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27-,31+/m1/s1
InChIKeyJXLJMMWPLAWAGR-JFPMUIDKSA-N
XLogP5.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926785
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949609
(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948466
2-[[4-[(2-benzyl-5-propylpyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623271
2-[[4-[[2-benzyl-5-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623265
(2S)-2-[[4-[[(2R,5S)-2-(cyclohexylmethyl)-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949331
(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949094
(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228571
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[4-[(2-ethyl-4-methoxypyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648710
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59927015) is (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN2[C@@H](Cc3ccccc3)CC[C@@H]2CS(C)(=O)=O)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JXLJMMWPLAWAGR-JFPMUIDKSA-N. The full InChI is InChI=1S/C33H40N2O5S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-41-2)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-42(3,39)40/h4-13,16,20,26-27,31H,14-15,17-19,21-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27-,31+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 608.83 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59927015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).