3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide

C40H32N8O8 — CID 59888200

IUPAC3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide
SMILESCC(/C=C/c1c(O)n(-c2cccc(C(N)=O)c2)n(-c2cccc(C(N)=O)c2)c1=O)=C\C=C1C(=O)N(c2cccc(C(N)=O)c2)N(c2cccc(C(N)=O)c2)C1=O
InChIInChI=1S/C40H32N8O8/c1-22(14-16-31-37(53)45(27-10-2-6-23(18-27)33(41)49)46(38(31)54)28-11-3-7-24(19-28)34(42)50)15-17-32-39(55)47(29-12-4-8-25(20-29)35(43)51)48(40(32)56)30-13-5-9-26(21-30)36(44)52/h2-21,53H,1H3,(H2,41,49)(H2,42,50)(H2,43,51)(H2,44,52)/b16-14+,22-15+
InChIKeyWYILHPPAGNRCHQ-SNRRJUOISA-N
MW752.74 g/mol
LogP2.61
Rot. Bonds11

About 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide

3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide (PubChem CID 59888200) has the molecular formula C40H32N8O8 and a molecular weight of 752.74 g/mol. Its IUPAC name is 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide
PubChem CID59888200
Molecular FormulaC40H32N8O8
Molecular Weight752.74 g/mol
Exact Mass752.23
IUPAC Name3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide
SMILESCC(/C=C/c1c(O)n(-c2cccc(C(N)=O)c2)n(-c2cccc(C(N)=O)c2)c1=O)=C\C=C1C(=O)N(c2cccc(C(N)=O)c2)N(c2cccc(C(N)=O)c2)C1=O
InChIInChI=1S/C40H32N8O8/c1-22(14-16-31-37(53)45(27-10-2-6-23(18-27)33(41)49)46(38(31)54)28-11-3-7-24(19-28)34(42)50)15-17-32-39(55)47(29-12-4-8-25(20-29)35(43)51)48(40(32)56)30-13-5-9-26(21-30)36(44)52/h2-21,53H,1H3,(H2,41,49)(H2,42,50)(H2,43,51)(H2,44,52)/b16-14+,22-15+
InChIKeyWYILHPPAGNRCHQ-SNRRJUOISA-N
XLogP2.61
TPSA260.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.74
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide 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 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide?
The IUPAC name of 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide (CID 59888200) is 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide.
What is the SMILES notation for 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide?
The canonical SMILES for 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide is CC(/C=C/c1c(O)n(-c2cccc(C(N)=O)c2)n(-c2cccc(C(N)=O)c2)c1=O)=C\C=C1C(=O)N(c2cccc(C(N)=O)c2)N(c2cccc(C(N)=O)c2)C1=O.
What is the InChIKey of 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide?
The InChIKey is WYILHPPAGNRCHQ-SNRRJUOISA-N. The full InChI is InChI=1S/C40H32N8O8/c1-22(14-16-31-37(53)45(27-10-2-6-23(18-27)33(41)49)46(38(31)54)28-11-3-7-24(19-28)34(42)50)15-17-32-39(55)47(29-12-4-8-25(20-29)35(43)51)48(40(32)56)30-13-5-9-26(21-30)36(44)52/h2-21,53H,1H3,(H2,41,49)(H2,42,50)(H2,43,51)(H2,44,52)/b16-14+,22-15+.
What are the key properties of 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide?
3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide has a molecular weight of 752.74 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide is sourced from PubChem (CID 59888200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).