(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H34F2N4O3S — CID 70155529

IUPAC(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C(N)C(Cn2ccnc2)c2ccc(F)cc2)ccc1C(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H34F2N4O3S/c1-20(21-3-8-24(33)9-4-21)26-12-7-23(17-27(26)31(39)37-29(32(40)41)13-16-42-2)30(35)28(18-38-15-14-36-19-38)22-5-10-25(34)11-6-22/h3-12,14-15,17,19-20,28-30H,13,16,18,35H2,1-2H3,(H,37,39)(H,40,41)/t20?,28?,29-,30?/m0/s1
InChIKeyLGEJNPJVRKYDKP-RGPJPEBMSA-N
MW592.71 g/mol
LogP5.73
Rot. Bonds13

About (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70155529) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70155529
Molecular FormulaC32H34F2N4O3S
Molecular Weight592.71 g/mol
Exact Mass592.23
IUPAC Name(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C(N)C(Cn2ccnc2)c2ccc(F)cc2)ccc1C(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H34F2N4O3S/c1-20(21-3-8-24(33)9-4-21)26-12-7-23(17-27(26)31(39)37-29(32(40)41)13-16-42-2)30(35)28(18-38-15-14-36-19-38)22-5-10-25(34)11-6-22/h3-12,14-15,17,19-20,28-30H,13,16,18,35H2,1-2H3,(H,37,39)(H,40,41)/t20?,28?,29-,30?/m0/s1
InChIKeyLGEJNPJVRKYDKP-RGPJPEBMSA-N
XLogP5.73
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57176847
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70158985
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
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
2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55683549
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894
2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436413
1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 16787972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70155529) is (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(C(N)C(Cn2ccnc2)c2ccc(F)cc2)ccc1C(C)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LGEJNPJVRKYDKP-RGPJPEBMSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-20(21-3-8-24(33)9-4-21)26-12-7-23(17-27(26)31(39)37-29(32(40)41)13-16-42-2)30(35)28(18-38-15-14-36-19-38)22-5-10-25(34)11-6-22/h3-12,14-15,17,19-20,28-30H,13,16,18,35H2,1-2H3,(H,37,39)(H,40,41)/t20?,28?,29-,30?/m0/s1.
What are the key properties of (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 592.71 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).