2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid

C29H32N6O6S — CID 67879272

IUPAC2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid
SMILESCCSC1(Cc2oc(=O)oc2C)NC(C(C)(C)O)=C(C(=O)O)N1C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H32N6O6S/c1-6-42-29(15-22-17(3)40-27(38)41-22)30-24(28(4,5)39)23(26(36)37)35(29)16(2)18-11-13-19(14-12-18)20-9-7-8-10-21(20)25-31-33-34-32-25/h7-14,16,30,39H,6,15H2,1-5H3,(H,36,37)(H,31,32,33,34)
InChIKeyVOHHQKNDDRETEG-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.07
Rot. Bonds10

About 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid

2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 67879272) has the molecular formula C29H32N6O6S and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid
PubChem CID67879272
Molecular FormulaC29H32N6O6S
Molecular Weight592.68 g/mol
Exact Mass592.21
IUPAC Name2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid
SMILESCCSC1(Cc2oc(=O)oc2C)NC(C(C)(C)O)=C(C(=O)O)N1C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H32N6O6S/c1-6-42-29(15-22-17(3)40-27(38)41-22)30-24(28(4,5)39)23(26(36)37)35(29)16(2)18-11-13-19(14-12-18)20-9-7-8-10-21(20)25-31-33-34-32-25/h7-14,16,30,39H,6,15H2,1-5H3,(H,36,37)(H,31,32,33,34)
InChIKeyVOHHQKNDDRETEG-UHFFFAOYSA-N
XLogP4.07
TPSA170.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid (CID 67879272) is 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid is CCSC1(Cc2oc(=O)oc2C)NC(C(C)(C)O)=C(C(=O)O)N1C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is VOHHQKNDDRETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6S/c1-6-42-29(15-22-17(3)40-27(38)41-22)30-24(28(4,5)39)23(26(36)37)35(29)16(2)18-11-13-19(14-12-18)20-9-7-8-10-21(20)25-31-33-34-32-25/h7-14,16,30,39H,6,15H2,1-5H3,(H,36,37)(H,31,32,33,34).
What are the key properties of 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid?
2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 592.68 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67879272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).