(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H32N2O4S — CID 10602545

IUPAC(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32N2O4S/c1-22-9-6-7-13-27(22)28-19-25(21-38-26-12-8-15-33-20-26)24(17-23-10-4-3-5-11-23)18-29(28)31(35)34-30(32(36)37)14-16-39-2/h3-13,15,18-20,30H,14,16-17,21H2,1-2H3,(H,34,35)(H,36,37)/t30-/m0/s1
InChIKeyJRUAERMDOBBUGN-PMERELPUSA-N
MW540.69 g/mol
LogP6.16
Rot. Bonds12

About (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10602545) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10602545
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32N2O4S/c1-22-9-6-7-13-27(22)28-19-25(21-38-26-12-8-15-33-20-26)24(17-23-10-4-3-5-11-23)18-29(28)31(35)34-30(32(36)37)14-16-39-2/h3-13,15,18-20,30H,14,16-17,21H2,1-2H3,(H,34,35)(H,36,37)/t30-/m0/s1
InChIKeyJRUAERMDOBBUGN-PMERELPUSA-N
XLogP6.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10602545) is (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JRUAERMDOBBUGN-PMERELPUSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-22-9-6-7-13-27(22)28-19-25(21-38-26-12-8-15-33-20-26)24(17-23-10-4-3-5-11-23)18-29(28)31(35)34-30(32(36)37)14-16-39-2/h3-13,15,18-20,30H,14,16-17,21H2,1-2H3,(H,34,35)(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 540.69 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-benzyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).