ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane

C39H52N7O6P — CID 145011641

IUPACethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane
SMILESCCCC/C=C(/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1)OCC(=O)OCC.CCP
InChIInChI=1S/C37H45N7O6.C2H7P/c1-5-8-9-13-33(50-25-35(46)49-7-3)42-36(38)26-14-17-28(18-15-26)40-24-32-41-29-23-27(16-19-30(29)43(32)4)37(47)44(22-20-34(45)48-6-2)31-12-10-11-21-39-31;1-2-3/h10-19,21,23,40H,5-9,20,22,24-25H2,1-4H3,(H2,38,42);2-3H2,1H3/b33-13-;
InChIKeyGPZXYAULJLWGTF-KVXJBIKQSA-N
MW745.86 g/mol
LogP6.38
Rot. Bonds18

About ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane

ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane (PubChem CID 145011641) has the molecular formula C39H52N7O6P and a molecular weight of 745.86 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane
PubChem CID145011641
Molecular FormulaC39H52N7O6P
Molecular Weight745.86 g/mol
Exact Mass745.37
IUPAC Nameethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane
SMILESCCCC/C=C(/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1)OCC(=O)OCC.CCP
InChIInChI=1S/C37H45N7O6.C2H7P/c1-5-8-9-13-33(50-25-35(46)49-7-3)42-36(38)26-14-17-28(18-15-26)40-24-32-41-29-23-27(16-19-30(29)43(32)4)37(47)44(22-20-34(45)48-6-2)31-12-10-11-21-39-31;1-2-3/h10-19,21,23,40H,5-9,20,22,24-25H2,1-4H3,(H2,38,42);2-3H2,1H3/b33-13-;
InChIKeyGPZXYAULJLWGTF-KVXJBIKQSA-N
XLogP6.38
TPSA163.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane with MolForge

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Related Compounds

ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 89254323
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766
[(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-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883268
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
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-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;nitric acid
CID 44818759
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 145011639
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3,3,3-trifluoropropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118888889

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane?
The IUPAC name of ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane (CID 145011641) is ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane.
What is the SMILES notation for ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane?
The canonical SMILES for ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane is CCCC/C=C(/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1)OCC(=O)OCC.CCP.
What is the InChIKey of ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane?
The InChIKey is GPZXYAULJLWGTF-KVXJBIKQSA-N. The full InChI is InChI=1S/C37H45N7O6.C2H7P/c1-5-8-9-13-33(50-25-35(46)49-7-3)42-36(38)26-14-17-28(18-15-26)40-24-32-41-29-23-27(16-19-30(29)43(32)4)37(47)44(22-20-34(45)48-6-2)31-12-10-11-21-39-31;1-2-3/h10-19,21,23,40H,5-9,20,22,24-25H2,1-4H3,(H2,38,42);2-3H2,1H3/b33-13-;.
What are the key properties of ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane?
ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane has a molecular weight of 745.86 g/mol, XLogP of 6.38, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[(Z)-N'-[(Z)-1-(2-ethoxy-2-oxoethoxy)hex-1-enyl]carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethylphosphane is sourced from PubChem (CID 145011641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).