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

C56H58N14O10 — CID 158275797

IUPACethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C29H31N7O5.C27H27N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3;1-33-21-11-8-18(26(37)34(14-12-24(35)36)22-5-3-4-13-29-22)15-20(21)31-23(33)16-30-19-9-6-17(7-10-19)25(28)32-27(38)39-2/h5-13,15,17,32H,4,14,16,18H2,1-3H3,(H2,30,34,39);3-11,13,15,30H,12,14,16H2,1-2H3,(H,35,36)(H2,28,32,38)
InChIKeyGJOYDUOTFLXLIV-UHFFFAOYSA-N
MW1087.17 g/mol
LogP7.25
Rot. Bonds19

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

ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid (PubChem CID 158275797) has the molecular formula C56H58N14O10 and a molecular weight of 1087.17 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
PubChem CID158275797
Molecular FormulaC56H58N14O10
Molecular Weight1087.17 g/mol
Exact Mass1086.45
IUPAC Nameethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C29H31N7O5.C27H27N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3;1-33-21-11-8-18(26(37)34(14-12-24(35)36)22-5-3-4-13-29-22)15-20(21)31-23(33)16-30-19-9-6-17(7-10-19)25(28)32-27(38)39-2/h5-13,15,17,32H,4,14,16,18H2,1-3H3,(H2,30,34,39);3-11,13,15,30H,12,14,16H2,1-2H3,(H,35,36)(H2,28,32,38)
InChIKeyGJOYDUOTFLXLIV-UHFFFAOYSA-N
XLogP7.25
TPSA314.06 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.17
LogP ≤ 57.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid with MolForge

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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
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240
(E)-3-(4-(1-(1-Cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)cyclopentanecarboxamido)phenyl)acrylic acid
CID 6479971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The IUPAC name of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid (CID 158275797) is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid.
What is the SMILES notation for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The canonical SMILES for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid is [H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The InChIKey is GJOYDUOTFLXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5.C27H27N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3;1-33-21-11-8-18(26(37)34(14-12-24(35)36)22-5-3-4-13-29-22)15-20(21)31-23(33)16-30-19-9-6-17(7-10-19)25(28)32-27(38)39-2/h5-13,15,17,32H,4,14,16,18H2,1-3H3,(H2,30,34,39);3-11,13,15,30H,12,14,16H2,1-2H3,(H,35,36)(H2,28,32,38).
What are the key properties of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid has a molecular weight of 1087.17 g/mol, XLogP of 7.25, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid is sourced from PubChem (CID 158275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).