acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride

C107H124BBr4Cl2N17O21 — CID 165102402

About acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride

acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride (PubChem CID 165102402) has the molecular formula C107H124BBr4Cl2N17O21 and a molecular weight of 2385.60 g/mol. Its IUPAC name is acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride.

Molecular Properties

• Compound Name: acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride
• PubChem CID: 165102402
• Molecular Formula: C107H124BBr4Cl2N17O21
• Molecular Weight: 2385.60 g/mol
• Exact Mass: 2379.54
• IUPAC Name: acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride
• SMILES: CC(=O)O.CCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1cccc(Br)c1.CO.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccccc3C)c2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(Br)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(Br)c2)n1.Cc1ccccc1B(O)O.Cl.Cl.NC(=O)C(O)[C@@H](N)Cc1ccccc1.NNc1cccc(Br)c1
• InChI: InChI=1S/C28H28N4O3.C21H21BrN4O3.C13H13BrN2O2.C11H9BrN2O2.C10H14N2O2.C8H13NO4.C7H9BO2.C6H7BrN2.C2H4O2.CH4O.2ClH/c1-18-9-6-7-14-23(18)21-12-8-13-22(17-21)32-25(15-19(2)31-32)28(35)30-24(26(33)27(29)34)16-20-10-4-3-5-11-20;1-13-10-18(26(25-13)16-9-5-8-15(22)12-16)21(29)24-17(19(27)20(23)28)11-14-6-3-2-4-7-14;1-3-18-13(17)12-7-9(2)15-16(12)11-6-4-5-10(14)8-11;1-7-5-10(11(15)16)14(13-7)9-4-2-3-8(12)6-9;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-4-13-8(11)7(9-12-3)5-6(2)10;1-6-4-2-3-5-7(6)8(9)10;7-5-2-1-3-6(4-5)9-8;1-2(3)4;1-2;;/h3-15,17,24,26,33H,16H2,1-2H3,(H2,29,34)(H,30,35);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);4-8H,3H2,1-2H3;2-6H,1H3,(H,15,16);1-5,8-9,13H,6,11H2,(H2,12,14);4-5H2,1-3H3;2-5,9-10H,1H3;1-4,9H,8H2;1H3,(H,3,4);2H,1H3;2*1H/t24-,26?;17-,19?;;;8-,9?;;;;;;;/m00..0......./s1
• InChIKey: VMAMNSLJTYIAQB-ONLBUADJSA-N
• XLogP: 13.12
• TPSA: 610.06 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2385.60
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride?

The IUPAC name of acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride (CID 165102402) is acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride.

What is the SMILES notation for acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride?

The canonical SMILES for acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride is CC(=O)O.CCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1cccc(Br)c1.CO.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(-c3ccccc3C)c2)n1.Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)n(-c2cccc(Br)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(Br)c2)n1.Cc1ccccc1B(O)O.Cl.Cl.NC(=O)C(O)[C@@H](N)Cc1ccccc1.NNc1cccc(Br)c1.

What is the InChIKey of acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride?

The InChIKey is VMAMNSLJTYIAQB-ONLBUADJSA-N. The full InChI is InChI=1S/C28H28N4O3.C21H21BrN4O3.C13H13BrN2O2.C11H9BrN2O2.C10H14N2O2.C8H13NO4.C7H9BO2.C6H7BrN2.C2H4O2.CH4O.2ClH/c1-18-9-6-7-14-23(18)21-12-8-13-22(17-21)32-25(15-19(2)31-32)28(35)30-24(26(33)27(29)34)16-20-10-4-3-5-11-20;1-13-10-18(26(25-13)16-9-5-8-15(22)12-16)21(29)24-17(19(27)20(23)28)11-14-6-3-2-4-7-14;1-3-18-13(17)12-7-9(2)15-16(12)11-6-4-5-10(14)8-11;1-7-5-10(11(15)16)14(13-7)9-4-2-3-8(12)6-9;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-4-13-8(11)7(9-12-3)5-6(2)10;1-6-4-2-3-5-7(6)8(9)10;7-5-2-1-3-6(4-5)9-8;1-2(3)4;1-2;;/h3-15,17,24,26,33H,16H2,1-2H3,(H2,29,34)(H,30,35);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);4-8H,3H2,1-2H3;2-6H,1H3,(H,15,16);1-5,8-9,13H,6,11H2,(H2,12,14);4-5H2,1-3H3;2-5,9-10H,1H3;1-4,9H,8H2;1H3,(H,3,4);2H,1H3;2*1H/t24-,26?;17-,19?;;;8-,9?;;;;;;;/m00..0......./s1.

What are the key properties of acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride?

acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride has a molecular weight of 2385.60 g/mol, XLogP of 13.12, 31 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-bromophenyl)-5-methylpyrazole-3-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-2-[3-(2-methylphenyl)phenyl]pyrazole-3-carboxamide;(3S)-3-amino-2-hydroxy-4-phenylbutanamide;(3-bromophenyl)hydrazine;2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanol;(2-methylphenyl)boronic acid;dihydrochloride is sourced from PubChem (CID 165102402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).