2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid

C50H46F3N9O6S — CID 89496366

About 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 89496366) has the molecular formula C50H46F3N9O6S and a molecular weight of 958.04 g/mol. Its IUPAC name is 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
• PubChem CID: 89496366
• Molecular Formula: C50H46F3N9O6S
• Molecular Weight: 958.04 g/mol
• Exact Mass: 957.32
• IUPAC Name: 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
• SMILES: CCCc1nc(CSc2ccc3nc(COc4ccc(CN(CC(=O)O)C(=O)c5cccc(C(F)(F)F)c5)cc4)n(C)c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C50H46F3N9O6S/c1-4-9-43-55-41(46(49(66)67-5-2)62(43)27-32-14-18-33(19-15-32)38-12-6-7-13-39(38)47-56-58-59-57-47)30-69-37-22-23-40-42(25-37)60(3)44(54-40)29-68-36-20-16-31(17-21-36)26-61(28-45(63)64)48(65)34-10-8-11-35(24-34)50(51,52)53/h6-8,10-25H,4-5,9,26-30H2,1-3H3,(H,63,64)(H,56,57,58,59)
• InChIKey: WBKXEHZVBINRNT-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 183.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.04
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (CID 89496366) is 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is CCCc1nc(CSc2ccc3nc(COc4ccc(CN(CC(=O)O)C(=O)c5cccc(C(F)(F)F)c5)cc4)n(C)c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?

The InChIKey is WBKXEHZVBINRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F3N9O6S/c1-4-9-43-55-41(46(49(66)67-5-2)62(43)27-32-14-18-33(19-15-32)38-12-6-7-13-39(38)47-56-58-59-57-47)30-69-37-22-23-40-42(25-37)60(3)44(54-40)29-68-36-20-16-31(17-21-36)26-61(28-45(63)64)48(65)34-10-8-11-35(24-34)50(51,52)53/h6-8,10-25H,4-5,9,26-30H2,1-3H3,(H,63,64)(H,56,57,58,59).

What are the key properties of 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?

2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 958.04 g/mol, XLogP of 9.41, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 89496366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).