4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid

C31H31N7O3 — CID 67390859

IUPAC4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
SMILESCCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)[nH]c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H31N7O3/c1-2-8-26-27(34-30(33-26)31(41)32-23(19-28(39)40)17-20-9-4-3-5-10-20)18-21-13-15-22(16-14-21)24-11-6-7-12-25(24)29-35-37-38-36-29/h3-7,9-16,23H,2,8,17-19H2,1H3,(H,32,41)(H,33,34)(H,39,40)(H,35,36,37,38)
InChIKeyAXARJICJKHEMCY-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.62
Rot. Bonds12

About 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid

4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid (PubChem CID 67390859) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
PubChem CID67390859
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
SMILESCCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)[nH]c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H31N7O3/c1-2-8-26-27(34-30(33-26)31(41)32-23(19-28(39)40)17-20-9-4-3-5-10-20)18-21-13-15-22(16-14-21)24-11-6-7-12-25(24)29-35-37-38-36-29/h3-7,9-16,23H,2,8,17-19H2,1H3,(H,32,41)(H,33,34)(H,39,40)(H,35,36,37,38)
InChIKeyAXARJICJKHEMCY-UHFFFAOYSA-N
XLogP4.62
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid
CID 44625406
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
(3R)-3-[[2-butyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390180
4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 53262593
2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 67390223
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
(2R,3R)-2-hydroxy-4-phenyl-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 68594698
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
N-(1-phenyl-3-sulfanylpropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-(trifluoromethyl)benzimidazole-5-carboxamide
CID 90909279
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid (CID 67390859) is 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid is CCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)[nH]c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid?
The InChIKey is AXARJICJKHEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-2-8-26-27(34-30(33-26)31(41)32-23(19-28(39)40)17-20-9-4-3-5-10-20)18-21-13-15-22(16-14-21)24-11-6-7-12-25(24)29-35-37-38-36-29/h3-7,9-16,23H,2,8,17-19H2,1H3,(H,32,41)(H,33,34)(H,39,40)(H,35,36,37,38).
What are the key properties of 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid?
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid has a molecular weight of 549.64 g/mol, XLogP of 4.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67390859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).