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

C50H46F3N9O6S — CID 89496365

IUPAC2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCCCc1nc(CSc2ccc3nc(C(C)Oc4ccc(CN(CC(=O)O)C(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C50H46F3N9O6S/c1-4-9-43-54-42(45(49(66)67-5-2)62(43)27-32-14-18-33(19-15-32)38-12-6-7-13-39(38)47-57-59-60-58-47)29-69-37-22-23-40-41(25-37)56-46(55-40)30(3)68-36-20-16-31(17-21-36)26-61(28-44(63)64)48(65)34-10-8-11-35(24-34)50(51,52)53/h6-8,10-25,30H,4-5,9,26-29H2,1-3H3,(H,55,56)(H,63,64)(H,57,58,59,60)
InChIKeyCHKQLVNQMCOVFH-UHFFFAOYSA-N
MW958.04 g/mol
LogP9.96
Rot. Bonds19

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

2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 89496365) has the molecular formula C50H46F3N9O6S and a molecular weight of 958.04 g/mol. Its IUPAC name is 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID89496365
Molecular FormulaC50H46F3N9O6S
Molecular Weight958.04 g/mol
Exact Mass957.32
IUPAC Name2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCCCc1nc(CSc2ccc3nc(C(C)Oc4ccc(CN(CC(=O)O)C(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C50H46F3N9O6S/c1-4-9-43-54-42(45(49(66)67-5-2)62(43)27-32-14-18-33(19-15-32)38-12-6-7-13-39(38)47-57-59-60-58-47)29-69-37-22-23-40-41(25-37)56-46(55-40)30(3)68-36-20-16-31(17-21-36)26-61(28-44(63)64)48(65)34-10-8-11-35(24-34)50(51,52)53/h6-8,10-25,30H,4-5,9,26-29H2,1-3H3,(H,55,56)(H,63,64)(H,57,58,59,60)
InChIKeyCHKQLVNQMCOVFH-UHFFFAOYSA-N
XLogP9.96
TPSA194.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.04
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (CID 89496365) is 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is CCCc1nc(CSc2ccc3nc(C(C)Oc4ccc(CN(CC(=O)O)C(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is CHKQLVNQMCOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F3N9O6S/c1-4-9-43-54-42(45(49(66)67-5-2)62(43)27-32-14-18-33(19-15-32)38-12-6-7-13-39(38)47-57-59-60-58-47)29-69-37-22-23-40-41(25-37)56-46(55-40)30(3)68-36-20-16-31(17-21-36)26-61(28-44(63)64)48(65)34-10-8-11-35(24-34)50(51,52)53/h6-8,10-25,30H,4-5,9,26-29H2,1-3H3,(H,55,56)(H,63,64)(H,57,58,59,60).
What are the key properties of 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 958.04 g/mol, XLogP of 9.96, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[6-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 89496365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).