[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate

C27H32ClN7O2 — CID 141224883

IUPAC[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate
SMILESCCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@H](N)C(C)C)[nH]1
InChIInChI=1S/C27H32ClN7O2/c1-4-5-11-22-30-24(25(28)31-22)21(37-27(36)23(29)16(2)3)15-17-12-13-19(18-9-7-6-8-10-18)20(14-17)26-32-34-35-33-26/h6-10,12-14,16,21,23H,4-5,11,15,29H2,1-3H3,(H,30,31)(H,32,33,34,35)/t21-,23-/m1/s1
InChIKeySMKKHCSXFPNOLU-FYYLOGMGSA-N
MW522.05 g/mol
LogP5.06
Rot. Bonds11

About [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 141224883) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate
PubChem CID141224883
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate
SMILESCCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@H](N)C(C)C)[nH]1
InChIInChI=1S/C27H32ClN7O2/c1-4-5-11-22-30-24(25(28)31-22)21(37-27(36)23(29)16(2)3)15-17-12-13-19(18-9-7-6-8-10-18)20(14-17)26-32-34-35-33-26/h6-10,12-14,16,21,23H,4-5,11,15,29H2,1-3H3,(H,30,31)(H,32,33,34,35)/t21-,23-/m1/s1
InChIKeySMKKHCSXFPNOLU-FYYLOGMGSA-N
XLogP5.06
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R,3R)-2-(dimethylamino)-3-methylpentanoate
CID 141224891
[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate
CID 141224834
[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate
CID 141224884
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate
CID 141224852
[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 141224905
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate
CID 141224822
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
CID 19091497
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate (CID 141224883) is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate is CCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@H](N)C(C)C)[nH]1.
What is the InChIKey of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is SMKKHCSXFPNOLU-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-4-5-11-22-30-24(25(28)31-22)21(37-27(36)23(29)16(2)3)15-17-12-13-19(18-9-7-6-8-10-18)20(14-17)26-32-34-35-33-26/h6-10,12-14,16,21,23H,4-5,11,15,29H2,1-3H3,(H,30,31)(H,32,33,34,35)/t21-,23-/m1/s1.
What are the key properties of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate?
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 522.05 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 141224883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).