(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid

C38H42BBrCl2N2O11 — CID 158220716

IUPAC(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid
SMILESCCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1Cl.O=C(O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O.OB(O)c1ccccc1
InChIInChI=1S/C19H18ClNO6.C13H17BrClNO3.C6H7BO2/c20-15-9-12(11-4-2-1-3-5-11)6-7-13(15)8-14(10-16(22)18(24)25)21-17(23)19(26)27;1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15;8-7(9)6-4-2-1-3-5-6/h1-7,9,14,16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27);3-4,6,10,12,17H,2,5,7,16H2,1H3;1-5,8-9H/t14-,16-;10-,12-;/m11./s1
InChIKeyGDFBQLAIJOCKHI-KESYDGRDSA-N
MW864.38 g/mol
LogP3.61
Rot. Bonds14

About (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid

(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid (PubChem CID 158220716) has the molecular formula C38H42BBrCl2N2O11 and a molecular weight of 864.38 g/mol. Its IUPAC name is (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid.

Molecular Properties

Compound Name(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid
PubChem CID158220716
Molecular FormulaC38H42BBrCl2N2O11
Molecular Weight864.38 g/mol
Exact Mass862.14
IUPAC Name(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid
SMILESCCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1Cl.O=C(O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O.OB(O)c1ccccc1
InChIInChI=1S/C19H18ClNO6.C13H17BrClNO3.C6H7BO2/c20-15-9-12(11-4-2-1-3-5-11)6-7-13(15)8-14(10-16(22)18(24)25)21-17(23)19(26)27;1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15;8-7(9)6-4-2-1-3-5-6/h1-7,9,14,16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27);3-4,6,10,12,17H,2,5,7,16H2,1H3;1-5,8-9H/t14-,16-;10-,12-;/m11./s1
InChIKeyGDFBQLAIJOCKHI-KESYDGRDSA-N
XLogP3.61
TPSA236.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.38
LogP ≤ 53.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid?
The IUPAC name of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid (CID 158220716) is (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid.
What is the SMILES notation for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid?
The canonical SMILES for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid is CCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1Cl.O=C(O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O.OB(O)c1ccccc1.
What is the InChIKey of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid?
The InChIKey is GDFBQLAIJOCKHI-KESYDGRDSA-N. The full InChI is InChI=1S/C19H18ClNO6.C13H17BrClNO3.C6H7BO2/c20-15-9-12(11-4-2-1-3-5-11)6-7-13(15)8-14(10-16(22)18(24)25)21-17(23)19(26)27;1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15;8-7(9)6-4-2-1-3-5-6/h1-7,9,14,16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27);3-4,6,10,12,17H,2,5,7,16H2,1H3;1-5,8-9H/t14-,16-;10-,12-;/m11./s1.
What are the key properties of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid?
(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid has a molecular weight of 864.38 g/mol, XLogP of 3.61, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid is sourced from PubChem (CID 158220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).