ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C41H53N7O7 — CID 163203137

IUPACethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(/NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C41H53N7O7/c1-5-8-10-14-26-54-40(51)45-38(46-41(52)55-27-15-11-9-6-2)30-17-20-32(21-18-30)43-29-36-44-33-28-31(19-22-34(33)47(36)4)39(50)48(25-23-37(49)53-7-3)35-16-12-13-24-42-35/h12-13,16-22,24,28,43H,5-11,14-15,23,25-27,29H2,1-4H3,(H,45,46,51,52)
InChIKeyMYOQGSBXMRYIMO-UHFFFAOYSA-N
MW755.92 g/mol
LogP7.95
Rot. Bonds20

About ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 163203137) has the molecular formula C41H53N7O7 and a molecular weight of 755.92 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID163203137
Molecular FormulaC41H53N7O7
Molecular Weight755.92 g/mol
Exact Mass755.40
IUPAC Nameethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(/NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C41H53N7O7/c1-5-8-10-14-26-54-40(51)45-38(46-41(52)55-27-15-11-9-6-2)30-17-20-32(21-18-30)43-29-36-44-33-28-31(19-22-34(33)47(36)4)39(50)48(25-23-37(49)53-7-3)35-16-12-13-24-42-35/h12-13,16-22,24,28,43H,5-11,14-15,23,25-27,29H2,1-4H3,(H,45,46,51,52)
InChIKeyMYOQGSBXMRYIMO-UHFFFAOYSA-N
XLogP7.95
TPSA166.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 163203137) is ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)/N=C(/NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is MYOQGSBXMRYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N7O7/c1-5-8-10-14-26-54-40(51)45-38(46-41(52)55-27-15-11-9-6-2)30-17-20-32(21-18-30)43-29-36-44-33-28-31(19-22-34(33)47(36)4)39(50)48(25-23-37(49)53-7-3)35-16-12-13-24-42-35/h12-13,16-22,24,28,43H,5-11,14-15,23,25-27,29H2,1-4H3,(H,45,46,51,52).
What are the key properties of ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 755.92 g/mol, XLogP of 7.95, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 163203137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).