ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate

C34H41N7O6 — CID 67958794

IUPACethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1
InChIInChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44)
InChIKeyODWAOSMOSLZPGX-UHFFFAOYSA-N
MW643.75 g/mol
LogP4.84
Rot. Bonds15

About ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate

ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate (PubChem CID 67958794) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
PubChem CID67958794
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Nameethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1
InChIInChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44)
InChIKeyODWAOSMOSLZPGX-UHFFFAOYSA-N
XLogP4.84
TPSA168.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.75
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
Dabigatran Etexilate Mesylate
CID 135566083
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Dabigatran Ethyl Ester
CID 446804
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
N-(3-ethoxypropyl)-1-(4-ethylphenyl)-1H-benzimidazole-5-carboxamide
CID 5048149
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate (CID 67958794) is ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate is CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The InChIKey is ODWAOSMOSLZPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44).
What are the key properties of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate has a molecular weight of 643.75 g/mol, XLogP of 4.84, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate is sourced from PubChem (CID 67958794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).