ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid

C37H45N7O9 — CID 68991051

IUPACethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid
SMILESCCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C34H41N7O5.C3H4O4/c1-4-6-7-10-21-46-34(44)39-37-23-25-12-15-27(16-13-25)36-24-31-38-28-22-26(14-17-29(28)40(31)3)33(43)41(20-18-32(42)45-5-2)30-11-8-9-19-35-30;4-2(5)1-3(6)7/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);1H2,(H,4,5)(H,6,7)
InChIKeyOPTIGSYJRXACNW-UHFFFAOYSA-N
MW731.81 g/mol
LogP5.37
Rot. Bonds18

About ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid

ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid (PubChem CID 68991051) has the molecular formula C37H45N7O9 and a molecular weight of 731.81 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid
PubChem CID68991051
Molecular FormulaC37H45N7O9
Molecular Weight731.81 g/mol
Exact Mass731.33
IUPAC Nameethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid
SMILESCCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C34H41N7O5.C3H4O4/c1-4-6-7-10-21-46-34(44)39-37-23-25-12-15-27(16-13-25)36-24-31-38-28-22-26(14-17-29(28)40(31)3)33(43)41(20-18-32(42)45-5-2)30-11-8-9-19-35-30;4-2(5)1-3(6)7/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);1H2,(H,4,5)(H,6,7)
InChIKeyOPTIGSYJRXACNW-UHFFFAOYSA-N
XLogP5.37
TPSA214.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid
CID 25001697
ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 68991207
ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 163203137
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
hexyl (Z)-3-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-3-(methylamino)prop-2-enoate
CID 144750064
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;sulfuric acid;hydrate
CID 53380693
ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 89254323
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;nitric acid
CID 44818759
[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl pentanoate
CID 53361236
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
CID 158683599

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid?
The IUPAC name of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid (CID 68991051) is ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid.
What is the SMILES notation for ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid?
The canonical SMILES for ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid is CCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(=O)O.
What is the InChIKey of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid?
The InChIKey is OPTIGSYJRXACNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5.C3H4O4/c1-4-6-7-10-21-46-34(44)39-37-23-25-12-15-27(16-13-25)36-24-31-38-28-22-26(14-17-29(28)40(31)3)33(43)41(20-18-32(42)45-5-2)30-11-8-9-19-35-30;4-2(5)1-3(6)7/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);1H2,(H,4,5)(H,6,7).
What are the key properties of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid?
ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid has a molecular weight of 731.81 g/mol, XLogP of 5.37, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid is sourced from PubChem (CID 68991051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).