ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid

C52H48N8O8 — CID 87329244

IUPACethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid
SMILESCCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O4.C25H22N4O4/c1-2-35-27(34)24(32)23(18-19-10-5-3-6-11-19)29-26(33)21-14-9-16-28-25(21)31-17-15-22(30-31)20-12-7-4-8-13-20;30-22(25(32)33)21(16-17-8-3-1-4-9-17)27-24(31)19-12-7-14-26-23(19)29-15-13-20(28-29)18-10-5-2-6-11-18/h3-17,23-24,32H,2,18H2,1H3,(H,29,33);1-15,21-22,30H,16H2,(H,27,31)(H,32,33)
InChIKeyRRPSKEAJAYLPLM-UHFFFAOYSA-N
MW913.00 g/mol
LogP5.92
Rot. Bonds17

About ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid

ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 87329244) has the molecular formula C52H48N8O8 and a molecular weight of 913.00 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid
PubChem CID87329244
Molecular FormulaC52H48N8O8
Molecular Weight913.00 g/mol
Exact Mass912.36
IUPAC Nameethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid
SMILESCCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H26N4O4.C25H22N4O4/c1-2-35-27(34)24(32)23(18-19-10-5-3-6-11-19)29-26(33)21-14-9-16-28-25(21)31-17-15-22(30-31)20-12-7-4-8-13-20;30-22(25(32)33)21(16-17-8-3-1-4-9-17)27-24(31)19-12-7-14-26-23(19)29-15-13-20(28-29)18-10-5-2-6-11-18/h3-17,23-24,32H,2,18H2,1H3,(H,29,33);1-15,21-22,30H,16H2,(H,27,31)(H,32,33)
InChIKeyRRPSKEAJAYLPLM-UHFFFAOYSA-N
XLogP5.92
TPSA223.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.00
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
CID 67240113
N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141313072
2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)-3-pyridinyl]methylamino]butanoic acid
CID 67260907
N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238226
2-[3-(4-fluorophenyl)pyrazol-1-yl]-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 53258820
N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141244816
2-(3-cyclopropylpyrazol-1-yl)-N-[(2R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67241063
N-[4-(cyclopropylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238746
N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53257332
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238372
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid (CID 87329244) is ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid is CCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is RRPSKEAJAYLPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4.C25H22N4O4/c1-2-35-27(34)24(32)23(18-19-10-5-3-6-11-19)29-26(33)21-14-9-16-28-25(21)31-17-15-22(30-31)20-12-7-4-8-13-20;30-22(25(32)33)21(16-17-8-3-1-4-9-17)27-24(31)19-12-7-14-26-23(19)29-15-13-20(28-29)18-10-5-2-6-11-18/h3-17,23-24,32H,2,18H2,1H3,(H,29,33);1-15,21-22,30H,16H2,(H,27,31)(H,32,33).
What are the key properties of ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid?
ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 913.00 g/mol, XLogP of 5.92, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 87329244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).