[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C43H47N7O8 — CID 71678395

IUPAC[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(/C=C/C(=O)OC)c(OC)c4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C43H47N7O8/c1-5-6-7-10-25-57-43(54)48-41(44)30-12-17-32(18-13-30)46-28-38-47-34-26-31(15-20-35(34)49(38)2)42(53)50(37-11-8-9-23-45-37)24-22-40(52)58-33-19-14-29(36(27-33)55-3)16-21-39(51)56-4/h8-9,11-21,23,26-27,46H,5-7,10,22,24-25,28H2,1-4H3,(H2,44,48,54)/b21-16+
InChIKeyKIOLKMCUOWUGGJ-LTGZKZEYSA-N
MW789.89 g/mol
LogP6.84
Rot. Bonds18

About [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 71678395) has the molecular formula C43H47N7O8 and a molecular weight of 789.89 g/mol. Its IUPAC name is [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Name[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID71678395
Molecular FormulaC43H47N7O8
Molecular Weight789.89 g/mol
Exact Mass789.35
IUPAC Name[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(/C=C/C(=O)OC)c(OC)c4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C43H47N7O8/c1-5-6-7-10-25-57-43(54)48-41(44)30-12-17-32(18-13-30)46-28-38-47-34-26-31(15-20-35(34)49(38)2)42(53)50(37-11-8-9-23-45-37)24-22-40(52)58-33-19-14-29(36(27-33)55-3)16-21-39(51)56-4/h8-9,11-21,23,26-27,46H,5-7,10,22,24-25,28H2,1-4H3,(H2,44,48,54)/b21-16+
InChIKeyKIOLKMCUOWUGGJ-LTGZKZEYSA-N
XLogP6.84
TPSA189.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 56.84
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883254
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766
acetyloxymethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 73214424
2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118882260
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;sulfuric acid;hydrate
CID 53380693
methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71626234
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71502865
3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane
CID 144920620
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;nitric acid
CID 44818759
ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71626457
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883268
(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883202

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 71678395) is [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(/C=C/C(=O)OC)c(OC)c4)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is KIOLKMCUOWUGGJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C43H47N7O8/c1-5-6-7-10-25-57-43(54)48-41(44)30-12-17-32(18-13-30)46-28-38-47-34-26-31(15-20-35(34)49(38)2)42(53)50(37-11-8-9-23-45-37)24-22-40(52)58-33-19-14-29(36(27-33)55-3)16-21-39(51)56-4/h8-9,11-21,23,26-27,46H,5-7,10,22,24-25,28H2,1-4H3,(H2,44,48,54)/b21-16+.
What are the key properties of [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
[3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 789.89 g/mol, XLogP of 6.84, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71678395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).