ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

C35H39N5O7 — CID 18537885

About ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (PubChem CID 18537885) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
• PubChem CID: 18537885
• Molecular Formula: C35H39N5O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.28
• IUPAC Name: ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
• SMILES: CCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4cc(O)ccc4n3COC(=O)C(C)(C)C)n(C)c2c1
• InChI: InChI=1S/C35H39N5O7/c1-7-45-33(43)24-10-8-9-11-29(24)46-17-16-36-32(42)22-12-14-25-28(18-22)39(6)30(37-25)21(2)31-38-26-19-23(41)13-15-27(26)40(31)20-47-34(44)35(3,4)5/h8-15,18-19,21,41H,7,16-17,20H2,1-6H3,(H,36,42)
• InChIKey: KYMUHTAIMUPAHM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 146.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The IUPAC name of ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (CID 18537885) is ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

What is the SMILES notation for ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The canonical SMILES for ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is CCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4cc(O)ccc4n3COC(=O)C(C)(C)C)n(C)c2c1.

What is the InChIKey of ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

The InChIKey is KYMUHTAIMUPAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-7-45-33(43)24-10-8-9-11-29(24)46-17-16-36-32(42)22-12-14-25-28(18-22)39(6)30(37-25)21(2)31-38-26-19-23(41)13-15-27(26)40(31)20-47-34(44)35(3,4)5/h8-15,18-19,21,41H,7,16-17,20H2,1-6H3,(H,36,42).

What are the key properties of ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?

ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate has a molecular weight of 641.73 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[1-[1-(2,2-dimethylpropanoyloxymethyl)-5-hydroxybenzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 18537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).