ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H43N7O5 — CID 123278835

IUPACethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCC2Nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3N2C)cc1
InChIInChI=1S/C34H43N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,30,37-38H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKeyLMULQIPNACQFPH-UHFFFAOYSA-N
MW629.76 g/mol
LogP5.40
Rot. Bonds15

About ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 123278835) has the molecular formula C34H43N7O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID123278835
Molecular FormulaC34H43N7O5
Molecular Weight629.76 g/mol
Exact Mass629.33
IUPAC Nameethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCC2Nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3N2C)cc1
InChIInChI=1S/C34H43N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,30,37-38H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKeyLMULQIPNACQFPH-UHFFFAOYSA-N
XLogP5.40
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 55.40
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 123278835) is ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)N=C(N)c1ccc(NCC2Nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3N2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is LMULQIPNACQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,30,37-38H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44).
What are the key properties of ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 629.76 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 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-methyl-2,3-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 123278835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).