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

C50H58BBrCl2N8O12 — CID 160995634

IUPAC2-(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
SMILESCC1(C)OB(c2cccc(Cl)c2)OC1(C)C.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23ClN4O5.C16H19BrN4O5.C12H16BClO2/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29);3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);5-8H,1-4H3/t18-,20-;12-,14-;/m11./s1
InChIKeyTVFCCYAIFKDDOC-BASSQZHLSA-N
MW1124.68 g/mol
LogP6.06
Rot. Bonds18

About 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

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 (PubChem CID 160995634) has the molecular formula C50H58BBrCl2N8O12 and a molecular weight of 1124.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160995634
Molecular FormulaC50H58BBrCl2N8O12
Molecular Weight1124.68 g/mol
Exact Mass1122.28
IUPAC Name2-(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
SMILESCC1(C)OB(c2cccc(Cl)c2)OC1(C)C.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23ClN4O5.C16H19BrN4O5.C12H16BClO2/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29);3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);5-8H,1-4H3/t18-,20-;12-,14-;/m11./s1
InChIKeyTVFCCYAIFKDDOC-BASSQZHLSA-N
XLogP6.06
TPSA271.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.68
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
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
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 67976001
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
ethyl (2R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]pentanoate
CID 126724204
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cccc(Cl)c2)OC1(C)C.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1.
What is the InChIKey of 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?
The InChIKey is TVFCCYAIFKDDOC-BASSQZHLSA-N. The full InChI is InChI=1S/C22H23ClN4O5.C16H19BrN4O5.C12H16BClO2/c1-2-32-22(30)20(28)12-18(24-21(29)19-13-27(31)26-25-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h3-9,11,13,18,20,28,31H,2,10,12H2,1H3,(H,24,29);3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);5-8H,1-4H3/t18-,20-;12-,14-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1124.68 g/mol, XLogP of 6.06, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160995634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).