4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid

C49H43FN6O6 — CID 168678363

IUPAC4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)NCCc4ccc(C(=O)O)cc4)cc3)ccc21
InChIInChI=1S/C49H43FN6O6/c1-61-26-25-56-44-20-19-39(48(58)53-24-22-32-5-14-37(15-6-32)47(57)52-23-21-33-7-16-38(17-8-33)49(59)60)29-43(44)54-45(56)28-34-9-12-36(13-10-34)42-3-2-4-46(55-42)62-31-40-18-11-35(30-51)27-41(40)50/h2-20,27,29H,21-26,28,31H2,1H3,(H,52,57)(H,53,58)(H,59,60)
InChIKeyDHIPCOUVTJGHMI-UHFFFAOYSA-N
MW830.92 g/mol
LogP7.57
Rot. Bonds18

About 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid

4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid (PubChem CID 168678363) has the molecular formula C49H43FN6O6 and a molecular weight of 830.92 g/mol. Its IUPAC name is 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid
PubChem CID168678363
Molecular FormulaC49H43FN6O6
Molecular Weight830.92 g/mol
Exact Mass830.32
IUPAC Name4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)NCCc4ccc(C(=O)O)cc4)cc3)ccc21
InChIInChI=1S/C49H43FN6O6/c1-61-26-25-56-44-20-19-39(48(58)53-24-22-32-5-14-37(15-6-32)47(57)52-23-21-33-7-16-38(17-8-33)49(59)60)29-43(44)54-45(56)28-34-9-12-36(13-10-34)42-3-2-4-46(55-42)62-31-40-18-11-35(30-51)27-41(40)50/h2-20,27,29H,21-26,28,31H2,1H3,(H,52,57)(H,53,58)(H,59,60)
InChIKeyDHIPCOUVTJGHMI-UHFFFAOYSA-N
XLogP7.57
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid (CID 168678363) is 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)NCCc4ccc(C(=O)O)cc4)cc3)ccc21.
What is the InChIKey of 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is DHIPCOUVTJGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43FN6O6/c1-61-26-25-56-44-20-19-39(48(58)53-24-22-32-5-14-37(15-6-32)47(57)52-23-21-33-7-16-38(17-8-33)49(59)60)29-43(44)54-45(56)28-34-9-12-36(13-10-34)42-3-2-4-46(55-42)62-31-40-18-11-35(30-51)27-41(40)50/h2-20,27,29H,21-26,28,31H2,1H3,(H,52,57)(H,53,58)(H,59,60).
What are the key properties of 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid?
4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 830.92 g/mol, XLogP of 7.57, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 168678363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).