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

C33H30N6O12 — CID 88947659

IUPAC3-[(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
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/N=C(/C(C)=O)C(=O)Nc2ccc(NC(=O)/C(=N\Nc3cc(C(=O)O)ccc3C(=O)OC)C(C)=O)cc2)c1
InChIInChI=1S/C33H30N6O12/c1-16(40)26(38-36-24-14-18(30(44)45)6-12-22(24)32(47)50-4)28(42)34-20-8-10-21(11-9-20)35-29(43)27(17(2)41)39-37-25-15-19(31(46)49-3)7-13-23(25)33(48)51-5/h6-15,36-37H,1-5H3,(H,34,42)(H,35,43)(H,44,45)/b38-26-,39-27-
InChIKeyDNYIYRCQTWFFHG-KOHBJUBXSA-N
MW702.63 g/mol
LogP2.74
Rot. Bonds14

About 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

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 (PubChem CID 88947659) has the molecular formula C33H30N6O12 and a molecular weight of 702.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID88947659
Molecular FormulaC33H30N6O12
Molecular Weight702.63 g/mol
Exact Mass702.19
IUPAC Name3-[(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
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/N=C(/C(C)=O)C(=O)Nc2ccc(NC(=O)/C(=N\Nc3cc(C(=O)O)ccc3C(=O)OC)C(C)=O)cc2)c1
InChIInChI=1S/C33H30N6O12/c1-16(40)26(38-36-24-14-18(30(44)45)6-12-22(24)32(47)50-4)28(42)34-20-8-10-21(11-9-20)35-29(43)27(17(2)41)39-37-25-15-19(31(46)49-3)7-13-23(25)33(48)51-5/h6-15,36-37H,1-5H3,(H,34,42)(H,35,43)(H,44,45)/b38-26-,39-27-
InChIKeyDNYIYRCQTWFFHG-KOHBJUBXSA-N
XLogP2.74
TPSA257.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.63
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
CID 73197731
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
3-[[(3E)-3-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-4-oxopent-1-en-2-yl]amino]benzenesulfonic acid
CID 89357611
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108818651
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
dimethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108828530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C(=O)OC)c(N/N=C(/C(C)=O)C(=O)Nc2ccc(NC(=O)/C(=N\Nc3cc(C(=O)O)ccc3C(=O)OC)C(C)=O)cc2)c1.
What is the InChIKey of 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?
The InChIKey is DNYIYRCQTWFFHG-KOHBJUBXSA-N. The full InChI is InChI=1S/C33H30N6O12/c1-16(40)26(38-36-24-14-18(30(44)45)6-12-22(24)32(47)50-4)28(42)34-20-8-10-21(11-9-20)35-29(43)27(17(2)41)39-37-25-15-19(31(46)49-3)7-13-23(25)33(48)51-5/h6-15,36-37H,1-5H3,(H,34,42)(H,35,43)(H,44,45)/b38-26-,39-27-.
What are the key properties of 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?
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 has a molecular weight of 702.63 g/mol, XLogP of 2.74, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88947659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).