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

C36H45N7O8 — CID 25001697

IUPACethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid
SMILESCCCCCCOC(=O)N/N=C/c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CO
InChIInChI=1S/C34H41N7O5.C2H4O3/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;3-1-2(4)5/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);3H,1H2,(H,4,5)/b37-23+;
InChIKeyMNFJMSXURJIJSL-FYYJYIMFSA-N
MW703.80 g/mol
LogP4.88
Rot. Bonds17

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

ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid (PubChem CID 25001697) has the molecular formula C36H45N7O8 and a molecular weight of 703.80 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid
PubChem CID25001697
Molecular FormulaC36H45N7O8
Molecular Weight703.80 g/mol
Exact Mass703.33
IUPAC Nameethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid
SMILESCCCCCCOC(=O)N/N=C/c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CO
InChIInChI=1S/C34H41N7O5.C2H4O3/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;3-1-2(4)5/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);3H,1H2,(H,4,5)/b37-23+;
InChIKeyMNFJMSXURJIJSL-FYYJYIMFSA-N
XLogP4.88
TPSA197.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;propanedioic acid
CID 68991051
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
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-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid?
The IUPAC name of ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid (CID 25001697) is ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid.
What is the SMILES notation for ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid?
The canonical SMILES for ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid is CCCCCCOC(=O)N/N=C/c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.O=C(O)CO.
What is the InChIKey of ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid?
The InChIKey is MNFJMSXURJIJSL-FYYJYIMFSA-N. The full InChI is InChI=1S/C34H41N7O5.C2H4O3/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;3-1-2(4)5/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44);3H,1H2,(H,4,5)/b37-23+;.
What are the key properties of ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid?
ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid has a molecular weight of 703.80 g/mol, XLogP of 4.88, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[(E)-(hexoxycarbonylhydrazinylidene)methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;2-hydroxyacetic acid is sourced from PubChem (CID 25001697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).