5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C27H25N7O4 — CID 14962862

IUPAC5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(-n2ccc(C(=O)O)c2C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O4/c1-3-6-22-28-25(33-14-13-19(16(33)2)26(35)36)23(27(37)38)34(22)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-5,7-14H,3,6,15H2,1-2H3,(H,35,36)(H,37,38)(H,29,30,31,32)
InChIKeyKYLPTPDOGWTKLP-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.23
Rot. Bonds9

About 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 14962862) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID14962862
Molecular FormulaC27H25N7O4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(-n2ccc(C(=O)O)c2C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H25N7O4/c1-3-6-22-28-25(33-14-13-19(16(33)2)26(35)36)23(27(37)38)34(22)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-5,7-14H,3,6,15H2,1-2H3,(H,35,36)(H,37,38)(H,29,30,31,32)
InChIKeyKYLPTPDOGWTKLP-UHFFFAOYSA-N
XLogP4.23
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 14962862) is 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCc1nc(-n2ccc(C(=O)O)c2C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is KYLPTPDOGWTKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-3-6-22-28-25(33-14-13-19(16(33)2)26(35)36)23(27(37)38)34(22)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-5,7-14H,3,6,15H2,1-2H3,(H,35,36)(H,37,38)(H,29,30,31,32).
What are the key properties of 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 511.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-2-methylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 14962862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).