2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H29ClFN3O3S — CID 23436309

IUPAC2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C31H29ClFN3O3S/c1-40-15-13-29(31(38)39)35-30(37)26-11-9-22(16-27(26)25-12-10-23(33)17-28(25)32)20-36(24-8-5-14-34-18-24)19-21-6-3-2-4-7-21/h2-12,14,16-18,29H,13,15,19-20H2,1H3,(H,35,37)(H,38,39)
InChIKeyNLTWBGSUEYMLFT-UHFFFAOYSA-N
MW578.11 g/mol
LogP6.68
Rot. Bonds12

About 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 23436309) has the molecular formula C31H29ClFN3O3S and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID23436309
Molecular FormulaC31H29ClFN3O3S
Molecular Weight578.11 g/mol
Exact Mass577.16
IUPAC Name2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C31H29ClFN3O3S/c1-40-15-13-29(31(38)39)35-30(37)26-11-9-22(16-27(26)25-12-10-23(33)17-28(25)32)20-36(24-8-5-14-34-18-24)19-21-6-3-2-4-7-21/h2-12,14,16-18,29H,13,15,19-20H2,1H3,(H,35,37)(H,38,39)
InChIKeyNLTWBGSUEYMLFT-UHFFFAOYSA-N
XLogP6.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846
2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699147
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[4-[[cyclohexylmethyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90825504
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225689
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium;2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 23436309) is 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NLTWBGSUEYMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O3S/c1-40-15-13-29(31(38)39)35-30(37)26-11-9-22(16-27(26)25-12-10-23(33)17-28(25)32)20-36(24-8-5-14-34-18-24)19-21-6-3-2-4-7-21/h2-12,14,16-18,29H,13,15,19-20H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 578.11 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 23436309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).