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

C40H49N7O12 — CID 68991207

IUPACethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H41N7O5.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPGXOMEUTUOCKKW-UHFFFAOYSA-N
MW819.87 g/mol
LogP4.57
Rot. Bonds21

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

ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 68991207) has the molecular formula C40H49N7O12 and a molecular weight of 819.87 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID68991207
Molecular FormulaC40H49N7O12
Molecular Weight819.87 g/mol
Exact Mass819.34
IUPAC Nameethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H41N7O5.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPGXOMEUTUOCKKW-UHFFFAOYSA-N
XLogP4.57
TPSA272.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.87
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;propanedioic acid
CID 68991051
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-[[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
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
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;(Z)-octadec-9-enoic acid
CID 57389583

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;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 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) is ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCOC(=O)NN=Cc1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PGXOMEUTUOCKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
ethyl 3-[[2-[[4-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 819.87 g/mol, XLogP of 4.57, 21 rotatable bonds, 6 hydrogen bond donors, and 14 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;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 68991207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).