2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide

C65H95N7O4 — CID 118706317

IUPAC2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C65H95N7O4/c1-8-75-56-32-26-52(27-33-56)46-62-68-58-48-54(30-36-60(58)71(62)44-38-50(3)4)64(73)66-40-22-18-14-10-12-16-20-24-42-70(7)43-25-21-17-13-11-15-19-23-41-67-65(74)55-31-37-61-59(49-55)69-63(72(61)45-39-51(5)6)47-53-28-34-57(35-29-53)76-9-2/h26-37,48-51H,8-25,38-47H2,1-7H3,(H,66,73)(H,67,74)
InChIKeyPGYGYIVEQQZKCJ-UHFFFAOYSA-N
MW1038.52 g/mol
LogP14.79
Rot. Bonds38

About 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 118706317) has the molecular formula C65H95N7O4 and a molecular weight of 1038.52 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID118706317
Molecular FormulaC65H95N7O4
Molecular Weight1038.52 g/mol
Exact Mass1037.74
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C65H95N7O4/c1-8-75-56-32-26-52(27-33-56)46-62-68-58-48-54(30-36-60(58)71(62)44-38-50(3)4)64(73)66-40-22-18-14-10-12-16-20-24-42-70(7)43-25-21-17-13-11-15-19-23-41-67-65(74)55-31-37-61-59(49-55)69-63(72(61)45-39-51(5)6)47-53-28-34-57(35-29-53)76-9-2/h26-37,48-51H,8-25,38-47H2,1-7H3,(H,66,73)(H,67,74)
InChIKeyPGYGYIVEQQZKCJ-UHFFFAOYSA-N
XLogP14.79
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.52
LogP ≤ 514.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide (CID 118706317) is 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is PGYGYIVEQQZKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H95N7O4/c1-8-75-56-32-26-52(27-33-56)46-62-68-58-48-54(30-36-60(58)71(62)44-38-50(3)4)64(73)66-40-22-18-14-10-12-16-20-24-42-70(7)43-25-21-17-13-11-15-19-23-41-67-65(74)55-31-37-61-59(49-55)69-63(72(61)45-39-51(5)6)47-53-28-34-57(35-29-53)76-9-2/h26-37,48-51H,8-25,38-47H2,1-7H3,(H,66,73)(H,67,74).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 1038.52 g/mol, XLogP of 14.79, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N-[10-[10-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]decyl-methylamino]decyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118706317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).