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

C33H40N2O3S2 — CID 59949609

IUPAC(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)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]2CSC)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O3S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-39-2)21-35-26(14-15-27(35)22-40-3)19-24-10-5-4-6-11-24/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
InChIKeyJPUYKFZZFZKJEL-UFRMOSHKSA-N
MW576.83 g/mol
LogP6.54
Rot. Bonds13

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

(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949609) has the molecular formula C33H40N2O3S2 and a molecular weight of 576.83 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59949609
Molecular FormulaC33H40N2O3S2
Molecular Weight576.83 g/mol
Exact Mass576.25
IUPAC Name(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)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]2CSC)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O3S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-39-2)21-35-26(14-15-27(35)22-40-3)19-24-10-5-4-6-11-24/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
InChIKeyJPUYKFZZFZKJEL-UFRMOSHKSA-N
XLogP6.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948466
(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927015
(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-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926785
(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949094
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-[[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
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953361
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949609) is (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)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]2CSC)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JPUYKFZZFZKJEL-UFRMOSHKSA-N. The full InChI is InChI=1S/C33H40N2O3S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-39-2)21-35-26(14-15-27(35)22-40-3)19-24-10-5-4-6-11-24/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,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 576.83 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).