2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid

C30H25N7O12 — CID 89356854

IUPAC2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid
SMILESCC(=O)/C(=N/Nc1cc(C(=O)O)ccc1C(=O)O)C(=O)Nc1ccc(NC(=O)/C(=N\N(N)c2cc(C(=O)O)ccc2C(=O)O)C(C)=O)cc1
InChIInChI=1S/C30H25N7O12/c1-13(38)23(35-34-21-11-15(27(42)43)3-9-19(21)29(46)47)25(40)32-17-5-7-18(8-6-17)33-26(41)24(14(2)39)36-37(31)22-12-16(28(44)45)4-10-20(22)30(48)49/h3-12,34H,31H2,1-2H3,(H,32,40)(H,33,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/b35-23-,36-24-
InChIKeyLFWXHOYUQBITCD-RXCNPGAZSA-N
MW675.57 g/mol
LogP1.74
Rot. Bonds14

About 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid

2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid (PubChem CID 89356854) has the molecular formula C30H25N7O12 and a molecular weight of 675.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid
PubChem CID89356854
Molecular FormulaC30H25N7O12
Molecular Weight675.57 g/mol
Exact Mass675.16
IUPAC Name2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid
SMILESCC(=O)/C(=N/Nc1cc(C(=O)O)ccc1C(=O)O)C(=O)Nc1ccc(NC(=O)/C(=N\N(N)c2cc(C(=O)O)ccc2C(=O)O)C(C)=O)cc1
InChIInChI=1S/C30H25N7O12/c1-13(38)23(35-34-21-11-15(27(42)43)3-9-19(21)29(46)47)25(40)32-17-5-7-18(8-6-17)33-26(41)24(14(2)39)36-37(31)22-12-16(28(44)45)4-10-20(22)30(48)49/h3-12,34H,31H2,1-2H3,(H,32,40)(H,33,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/b35-23-,36-24-
InChIKeyLFWXHOYUQBITCD-RXCNPGAZSA-N
XLogP1.74
TPSA307.55 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 51.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid with MolForge

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Related Compounds

3-[(2Z)-2-[1-[4-[[(2Z)-2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]-4-methoxycarbonylbenzoic acid
CID 88947659
CID 68829952
CID 68829952
3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
CID 89357611
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
4-acetamido-2-hydrazinylbenzoic acid
CID 163448849
4-[(5-carboxy-2-methoxyphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 53269765
3,4-diacetamidobenzoic acid
CID 2735923
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid?
The IUPAC name of 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid (CID 89356854) is 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid.
What is the SMILES notation for 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid?
The canonical SMILES for 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid is CC(=O)/C(=N/Nc1cc(C(=O)O)ccc1C(=O)O)C(=O)Nc1ccc(NC(=O)/C(=N\N(N)c2cc(C(=O)O)ccc2C(=O)O)C(C)=O)cc1.
What is the InChIKey of 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid?
The InChIKey is LFWXHOYUQBITCD-RXCNPGAZSA-N. The full InChI is InChI=1S/C30H25N7O12/c1-13(38)23(35-34-21-11-15(27(42)43)3-9-19(21)29(46)47)25(40)32-17-5-7-18(8-6-17)33-26(41)24(14(2)39)36-37(31)22-12-16(28(44)45)4-10-20(22)30(48)49/h3-12,34H,31H2,1-2H3,(H,32,40)(H,33,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/b35-23-,36-24-.
What are the key properties of 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid?
2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid has a molecular weight of 675.57 g/mol, XLogP of 1.74, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[4-[[(2Z)-2-[amino-(2,5-dicarboxyphenyl)hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]terephthalic acid is sourced from PubChem (CID 89356854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).