(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H32F2N4O3S — CID 70296221

IUPAC(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(CNCC(c2ccc(F)cc2)c2ncc[nH]2)ccc1Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C31H32F2N4O3S/c1-41-15-12-28(31(39)40)37-30(38)26-17-21(2-5-23(26)16-20-3-8-24(32)9-4-20)18-34-19-27(29-35-13-14-36-29)22-6-10-25(33)11-7-22/h2-11,13-14,17,27-28,34H,12,15-16,18-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t27?,28-/m0/s1
InChIKeyJETCHEXIYWNJNY-CPRJBALCSA-N
MW578.69 g/mol
LogP5.14
Rot. Bonds14

About (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70296221) has the molecular formula C31H32F2N4O3S and a molecular weight of 578.69 g/mol. Its IUPAC name is (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70296221
Molecular FormulaC31H32F2N4O3S
Molecular Weight578.69 g/mol
Exact Mass578.22
IUPAC Name(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(CNCC(c2ccc(F)cc2)c2ncc[nH]2)ccc1Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C31H32F2N4O3S/c1-41-15-12-28(31(39)40)37-30(38)26-17-21(2-5-23(26)16-20-3-8-24(32)9-4-20)18-34-19-27(29-35-13-14-36-29)22-6-10-25(33)11-7-22/h2-11,13-14,17,27-28,34H,12,15-16,18-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t27?,28-/m0/s1
InChIKeyJETCHEXIYWNJNY-CPRJBALCSA-N
XLogP5.14
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]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

Related Compounds

2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57122840
(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70300862
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59117380
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57303165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70296221) is (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(CNCC(c2ccc(F)cc2)c2ncc[nH]2)ccc1Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JETCHEXIYWNJNY-CPRJBALCSA-N. The full InChI is InChI=1S/C31H32F2N4O3S/c1-41-15-12-28(31(39)40)37-30(38)26-17-21(2-5-23(26)16-20-3-8-24(32)9-4-20)18-34-19-27(29-35-13-14-36-29)22-6-10-25(33)11-7-22/h2-11,13-14,17,27-28,34H,12,15-16,18-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t27?,28-/m0/s1.
What are the key properties of (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 578.69 g/mol, XLogP of 5.14, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70296221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).