(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H31F2N3O3S2 — CID 10698744

IUPAC(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H31F2N3O3S2/c1-20-5-3-4-6-26(20)28-13-21(7-8-27(28)30(37)35-29(31(38)39)9-10-40-2)16-36(18-25-15-34-19-41-25)17-22-11-23(32)14-24(33)12-22/h3-8,11-15,19,29H,9-10,16-18H2,1-2H3,(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyXXGZWLUSRWYRDD-LJAQVGFWSA-N
MW595.74 g/mol
LogP6.54
Rot. Bonds13

About (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10698744) has the molecular formula C31H31F2N3O3S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10698744
Molecular FormulaC31H31F2N3O3S2
Molecular Weight595.74 g/mol
Exact Mass595.18
IUPAC Name(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H31F2N3O3S2/c1-20-5-3-4-6-26(20)28-13-21(7-8-27(28)30(37)35-29(31(38)39)9-10-40-2)16-36(18-25-15-34-19-41-25)17-22-11-23(32)14-24(33)12-22/h3-8,11-15,19,29H,9-10,16-18H2,1-2H3,(H,35,37)(H,38,39)/t29-/m0/s1
InChIKeyXXGZWLUSRWYRDD-LJAQVGFWSA-N
XLogP6.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-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-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10698744) is (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XXGZWLUSRWYRDD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31F2N3O3S2/c1-20-5-3-4-6-26(20)28-13-21(7-8-27(28)30(37)35-29(31(38)39)9-10-40-2)16-36(18-25-15-34-19-41-25)17-22-11-23(32)14-24(33)12-22/h3-8,11-15,19,29H,9-10,16-18H2,1-2H3,(H,35,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 595.74 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10698744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).