2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid

C26H26ClN7O5 — CID 68642037

IUPAC2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
SMILESCCCCc1nc(Cl)c(C(=O)NC(CC(=O)O)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26ClN7O5/c1-2-3-8-20-29-23(27)22(25(37)28-19(26(38)39)13-21(35)36)34(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)24-30-32-33-31-24/h4-7,9-12,19H,2-3,8,13-14H2,1H3,(H,28,37)(H,35,36)(H,38,39)(H,30,31,32,33)
InChIKeyWLXYCAXABJGTLR-UHFFFAOYSA-N
MW551.99 g/mol
LogP3.43
Rot. Bonds12

About 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid

2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid (PubChem CID 68642037) has the molecular formula C26H26ClN7O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
PubChem CID68642037
Molecular FormulaC26H26ClN7O5
Molecular Weight551.99 g/mol
Exact Mass551.17
IUPAC Name2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
SMILESCCCCc1nc(Cl)c(C(=O)NC(CC(=O)O)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26ClN7O5/c1-2-3-8-20-29-23(27)22(25(37)28-19(26(38)39)13-21(35)36)34(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)24-30-32-33-31-24/h4-7,9-12,19H,2-3,8,13-14H2,1H3,(H,28,37)(H,35,36)(H,38,39)(H,30,31,32,33)
InChIKeyWLXYCAXABJGTLR-UHFFFAOYSA-N
XLogP3.43
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.99
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-3-[4-(nitrooxymethyl)phenyl]propanoic acid
CID 68642033
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid
CID 87218623
(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid
CID 67820136
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
CID 142757068
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone
CID 57378338
propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid (CID 68642037) is 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid is CCCCc1nc(Cl)c(C(=O)NC(CC(=O)O)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid?
The InChIKey is WLXYCAXABJGTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O5/c1-2-3-8-20-29-23(27)22(25(37)28-19(26(38)39)13-21(35)36)34(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)24-30-32-33-31-24/h4-7,9-12,19H,2-3,8,13-14H2,1H3,(H,28,37)(H,35,36)(H,38,39)(H,30,31,32,33).
What are the key properties of 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid?
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid has a molecular weight of 551.99 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 68642037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).