(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride

C25H25ClN4O6 — CID 175165347

IUPAC(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride
SMILESCl.N#Cc1cc(-c2nc(-c3ccc(COC(=O)[C@@H](N)CC(=O)O)cc3)no2)ccc1OC1CCCC1
InChIInChI=1S/C25H24N4O6.ClH/c26-13-18-11-17(9-10-21(18)34-19-3-1-2-4-19)24-28-23(29-35-24)16-7-5-15(6-8-16)14-33-25(32)20(27)12-22(30)31;/h5-11,19-20H,1-4,12,14,27H2,(H,30,31);1H/t20-;/m0./s1
InChIKeyODNBHYATZVJMAV-BDQAORGHSA-N
MW512.95 g/mol
LogP3.86
Rot. Bonds9

About (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride

(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride (PubChem CID 175165347) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride
PubChem CID175165347
Molecular FormulaC25H25ClN4O6
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC Name(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride
SMILESCl.N#Cc1cc(-c2nc(-c3ccc(COC(=O)[C@@H](N)CC(=O)O)cc3)no2)ccc1OC1CCCC1
InChIInChI=1S/C25H24N4O6.ClH/c26-13-18-11-17(9-10-21(18)34-19-3-1-2-4-19)24-28-23(29-35-24)16-7-5-15(6-8-16)14-33-25(32)20(27)12-22(30)31;/h5-11,19-20H,1-4,12,14,27H2,(H,30,31);1H/t20-;/m0./s1
InChIKeyODNBHYATZVJMAV-BDQAORGHSA-N
XLogP3.86
TPSA161.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride with MolForge

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Related Compounds

3-amino-4-[[3-chloro-4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid
CID 175168920
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
CID 71194327
(2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155817514
2-cyclopentyloxy-5-(1H-imidazol-5-yl)benzonitrile
CID 174975032
2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 73053328
2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 122233948
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071
2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
CID 67194796
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 42624166
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride (CID 175165347) is (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride is Cl.N#Cc1cc(-c2nc(-c3ccc(COC(=O)[C@@H](N)CC(=O)O)cc3)no2)ccc1OC1CCCC1.
What is the InChIKey of (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride?
The InChIKey is ODNBHYATZVJMAV-BDQAORGHSA-N. The full InChI is InChI=1S/C25H24N4O6.ClH/c26-13-18-11-17(9-10-21(18)34-19-3-1-2-4-19)24-28-23(29-35-24)16-7-5-15(6-8-16)14-33-25(32)20(27)12-22(30)31;/h5-11,19-20H,1-4,12,14,27H2,(H,30,31);1H/t20-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride?
(3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride has a molecular weight of 512.95 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[4-[5-(3-cyano-4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 175165347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).