2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate

C28H28Cl2N4O5 — CID 67969794

IUPAC2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate
SMILESCC(C)COC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C28H28Cl2N4O5/c1-16(2)15-39-28(37)26(35)14-21(31-27(36)19-7-10-24-25(12-19)34(38)33-32-24)11-17-3-5-18(6-4-17)22-13-20(29)8-9-23(22)30/h3-10,12-13,16,21,26,35,38H,11,14-15H2,1-2H3,(H,31,36)/t21-,26-/m1/s1
InChIKeyUMBDXJQLXVHGIC-QFQXNSOFSA-N
MW571.46 g/mol
LogP4.93
Rot. Bonds10

About 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate

2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate (PubChem CID 67969794) has the molecular formula C28H28Cl2N4O5 and a molecular weight of 571.46 g/mol. Its IUPAC name is 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate.

Molecular Properties

Compound Name2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate
PubChem CID67969794
Molecular FormulaC28H28Cl2N4O5
Molecular Weight571.46 g/mol
Exact Mass570.14
IUPAC Name2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate
SMILESCC(C)COC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C28H28Cl2N4O5/c1-16(2)15-39-28(37)26(35)14-21(31-27(36)19-7-10-24-25(12-19)34(38)33-32-24)11-17-3-5-18(6-4-17)22-13-20(29)8-9-23(22)30/h3-10,12-13,16,21,26,35,38H,11,14-15H2,1-2H3,(H,31,36)/t21-,26-/m1/s1
InChIKeyUMBDXJQLXVHGIC-QFQXNSOFSA-N
XLogP4.93
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 54.93
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 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 67976001
[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
CID 159693888
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
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
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
propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469
N-(1-amino-4-methylpentan-2-yl)-3,4-dichlorobenzamide;hydrochloride
CID 119585468
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
6-chloro-1-hydroxybenzotriazole;phosphoric acid
CID 68660949
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate?
The IUPAC name of 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate (CID 67969794) is 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate.
What is the SMILES notation for 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate?
The canonical SMILES for 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate is CC(C)COC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1ccc2nnn(O)c2c1.
What is the InChIKey of 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate?
The InChIKey is UMBDXJQLXVHGIC-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H28Cl2N4O5/c1-16(2)15-39-28(37)26(35)14-21(31-27(36)19-7-10-24-25(12-19)34(38)33-32-24)11-17-3-5-18(6-4-17)22-13-20(29)8-9-23(22)30/h3-10,12-13,16,21,26,35,38H,11,14-15H2,1-2H3,(H,31,36)/t21-,26-/m1/s1.
What are the key properties of 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate?
2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate has a molecular weight of 571.46 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R,4R)-5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 67969794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).