(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H32N2O4S — CID 20622881

IUPAC(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C(O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H32N2O4S/c1-22-8-6-7-11-26(22)29-20-23(13-15-28(29)32(37)35-30(33(38)39)17-19-40-2)12-14-25-21-34-18-16-27(25)31(36)24-9-4-3-5-10-24/h3-16,18,20-21,30-31,36H,17,19H2,1-2H3,(H,35,37)(H,38,39)/b14-12+/t30-,31?/m0/s1
InChIKeyPJUKABGUVXKGFB-KZGYZUDHSA-N
MW552.70 g/mol
LogP6.25
Rot. Bonds11

About (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20622881) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20622881
Molecular FormulaC33H32N2O4S
Molecular Weight552.70 g/mol
Exact Mass552.21
IUPAC Name(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C(O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H32N2O4S/c1-22-8-6-7-11-26(22)29-20-23(13-15-28(29)32(37)35-30(33(38)39)17-19-40-2)12-14-25-21-34-18-16-27(25)31(36)24-9-4-3-5-10-24/h3-16,18,20-21,30-31,36H,17,19H2,1-2H3,(H,35,37)(H,38,39)/b14-12+/t30-,31?/m0/s1
InChIKeyPJUKABGUVXKGFB-KZGYZUDHSA-N
XLogP6.25
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20622881) is (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C(O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PJUKABGUVXKGFB-KZGYZUDHSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-22-8-6-7-11-26(22)29-20-23(13-15-28(29)32(37)35-30(33(38)39)17-19-40-2)12-14-25-21-34-18-16-27(25)31(36)24-9-4-3-5-10-24/h3-16,18,20-21,30-31,36H,17,19H2,1-2H3,(H,35,37)(H,38,39)/b14-12+/t30-,31?/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 552.70 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20622881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).