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

C33H40N2O7S2 — CID 59926785

IUPAC(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN2[C@@H](Cc3ccccc3)CC[C@H]2CS(C)(=O)=O)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C33H40N2O7S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-43(2,39)40)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-44(3,41)42/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
InChIKeyRUPVJYOBRGNHDY-UFRMOSHKSA-N
MW640.82 g/mol
LogP3.90
Rot. Bonds13

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

(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59926785) has the molecular formula C33H40N2O7S2 and a molecular weight of 640.82 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID59926785
Molecular FormulaC33H40N2O7S2
Molecular Weight640.82 g/mol
Exact Mass640.23
IUPAC Name(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN2[C@@H](Cc3ccccc3)CC[C@H]2CS(C)(=O)=O)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C33H40N2O7S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-43(2,39)40)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-44(3,41)42/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
InChIKeyRUPVJYOBRGNHDY-UFRMOSHKSA-N
XLogP3.90
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927015
2-[[4-[[2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623323
(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
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
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
(2S)-2-[[4-[[(2R,4R)-4-benzylsulfonyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926861
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59926785) is (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN2[C@@H](Cc3ccccc3)CC[C@H]2CS(C)(=O)=O)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is RUPVJYOBRGNHDY-UFRMOSHKSA-N. The full InChI is InChI=1S/C33H40N2O7S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-43(2,39)40)21-35-26(19-24-10-5-4-6-11-24)14-15-27(35)22-44(3,41)42/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-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 640.82 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59926785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).