propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

C23H24Cl2N4O5 — CID 67976001

IUPACpropan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCC(C)OC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C23H24Cl2N4O5/c1-13(2)34-23(32)21(30)11-17(26-22(31)20-12-29(33)28-27-20)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,12-13,17,21,30,33H,9,11H2,1-2H3,(H,26,31)
InChIKeyOWHOKSVCXOXENB-UHFFFAOYSA-N
MW507.37 g/mol
LogP3.53
Rot. Bonds9

About propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate

propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (PubChem CID 67976001) has the molecular formula C23H24Cl2N4O5 and a molecular weight of 507.37 g/mol. Its IUPAC name is propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
PubChem CID67976001
Molecular FormulaC23H24Cl2N4O5
Molecular Weight507.37 g/mol
Exact Mass506.11
IUPAC Namepropan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
SMILESCC(C)OC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C23H24Cl2N4O5/c1-13(2)34-23(32)21(30)11-17(26-22(31)20-12-29(33)28-27-20)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,12-13,17,21,30,33H,9,11H2,1-2H3,(H,26,31)
InChIKeyOWHOKSVCXOXENB-UHFFFAOYSA-N
XLogP3.53
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate
CID 67969794
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 160995634
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid
CID 159357137
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355
ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate
CID 129016962
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969799

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The IUPAC name of propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate (CID 67976001) is propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is CC(C)OC(=O)C(O)CC(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1.
What is the InChIKey of propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
The InChIKey is OWHOKSVCXOXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5/c1-13(2)34-23(32)21(30)11-17(26-22(31)20-12-29(33)28-27-20)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,12-13,17,21,30,33H,9,11H2,1-2H3,(H,26,31).
What are the key properties of propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate?
propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate has a molecular weight of 507.37 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 67976001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).