acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate

C50H48F3N9O6S — CID 89496368

IUPACacetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate
SMILESCC(=O)O.CCCc1nc(C(=O)OCC)c(C(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)Sc2ccc3nc(C(C)Oc4ccc(CNC(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)[nH]1
InChIInChI=1S/C48H44F3N9O4S.C2H4O2/c1-4-9-41-55-42(43(56-41)47(62)63-5-2)40(24-29-14-18-31(19-15-29)36-12-6-7-13-37(36)45-57-59-60-58-45)65-35-22-23-38-39(26-35)54-44(53-38)28(3)64-34-20-16-30(17-21-34)27-52-46(61)32-10-8-11-33(25-32)48(49,50)51;1-2(3)4/h6-8,10-23,25-26,28,40H,4-5,9,24,27H2,1-3H3,(H,52,61)(H,53,54)(H,55,56)(H,57,58,59,60);1H3,(H,3,4)
InChIKeyDTASGZYXQMCUCJ-UHFFFAOYSA-N
MW960.05 g/mol
LogP10.52
Rot. Bonds17

About acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate

acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate (PubChem CID 89496368) has the molecular formula C50H48F3N9O6S and a molecular weight of 960.05 g/mol. Its IUPAC name is acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate
PubChem CID89496368
Molecular FormulaC50H48F3N9O6S
Molecular Weight960.05 g/mol
Exact Mass959.34
IUPAC Nameacetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate
SMILESCC(=O)O.CCCc1nc(C(=O)OCC)c(C(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)Sc2ccc3nc(C(C)Oc4ccc(CNC(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)[nH]1
InChIInChI=1S/C48H44F3N9O4S.C2H4O2/c1-4-9-41-55-42(43(56-41)47(62)63-5-2)40(24-29-14-18-31(19-15-29)36-12-6-7-13-37(36)45-57-59-60-58-45)65-35-22-23-38-39(26-35)54-44(53-38)28(3)64-34-20-16-30(17-21-34)27-52-46(61)32-10-8-11-33(25-32)48(49,50)51;1-2(3)4/h6-8,10-23,25-26,28,40H,4-5,9,24,27H2,1-3H3,(H,52,61)(H,53,54)(H,55,56)(H,57,58,59,60);1H3,(H,3,4)
InChIKeyDTASGZYXQMCUCJ-UHFFFAOYSA-N
XLogP10.52
TPSA213.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.05
LogP ≤ 510.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate?
The IUPAC name of acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate (CID 89496368) is acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate is CC(=O)O.CCCc1nc(C(=O)OCC)c(C(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)Sc2ccc3nc(C(C)Oc4ccc(CNC(=O)c5cccc(C(F)(F)F)c5)cc4)[nH]c3c2)[nH]1.
What is the InChIKey of acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate?
The InChIKey is DTASGZYXQMCUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F3N9O4S.C2H4O2/c1-4-9-41-55-42(43(56-41)47(62)63-5-2)40(24-29-14-18-31(19-15-29)36-12-6-7-13-37(36)45-57-59-60-58-45)65-35-22-23-38-39(26-35)54-44(53-38)28(3)64-34-20-16-30(17-21-34)27-52-46(61)32-10-8-11-33(25-32)48(49,50)51;1-2(3)4/h6-8,10-23,25-26,28,40H,4-5,9,24,27H2,1-3H3,(H,52,61)(H,53,54)(H,55,56)(H,57,58,59,60);1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate?
acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate has a molecular weight of 960.05 g/mol, XLogP of 10.52, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-propyl-5-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-[[2-[1-[4-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]sulfanyl]ethyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 89496368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).