(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H32FN3O3S — CID 10721552

IUPAC(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32FN3O3S/c1-22-8-6-7-11-27(22)29-16-24(12-13-28(29)31(37)35-30(32(38)39)14-15-40-2)21-36(20-23-9-4-3-5-10-23)26-17-25(33)18-34-19-26/h3-13,16-19,30H,14-15,20-21H2,1-2H3,(H,35,37)(H,38,39)/t30-/m0/s1
InChIKeyWDSKPWZWENCSDX-PMERELPUSA-N
MW557.69 g/mol
LogP6.34
Rot. Bonds12

About (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10721552) has the molecular formula C32H32FN3O3S and a molecular weight of 557.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10721552
Molecular FormulaC32H32FN3O3S
Molecular Weight557.69 g/mol
Exact Mass557.21
IUPAC Name(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32FN3O3S/c1-22-8-6-7-11-27(22)29-16-24(12-13-28(29)31(37)35-30(32(38)39)14-15-40-2)21-36(20-23-9-4-3-5-10-23)26-17-25(33)18-34-19-26/h3-13,16-19,30H,14-15,20-21H2,1-2H3,(H,35,37)(H,38,39)/t30-/m0/s1
InChIKeyWDSKPWZWENCSDX-PMERELPUSA-N
XLogP6.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

[4-(N-Benzyl-N-3-pyridylaminomethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10459917
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10530610
4-(3-Pyridylthiomethyl)-2-(2-methylphenyl)benzoyl methionine
CID 10576186
(S)-2-{[2''-Methyl-5-(pyridin-3-ylaminomethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10694815
(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(2S)-2-[[4-[(E)-2-(4-benzoyl-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622885
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887
(2S)-2-[[4-[(E)-2-isoquinolin-4-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375191
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10478749
(2S)-2-[[4-[(E)-2-[4-[hydroxy(diphenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375293
(2S)-2-[[4-[(E)-2-[4-(adamantane-1-carbonyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10721552) is (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WDSKPWZWENCSDX-PMERELPUSA-N. The full InChI is InChI=1S/C32H32FN3O3S/c1-22-8-6-7-11-27(22)29-16-24(12-13-28(29)31(37)35-30(32(38)39)14-15-40-2)21-36(20-23-9-4-3-5-10-23)26-17-25(33)18-34-19-26/h3-13,16-19,30H,14-15,20-21H2,1-2H3,(H,35,37)(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 557.69 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10721552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).