[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate

C28H32ClN7O2 — CID 46851245

IUPAC[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate
SMILESCCCCc1nc(Cl)c(COC(=O)[C@@H]2CCCCN2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32ClN7O2/c1-2-3-11-25-31-26(29)24(18-38-28(37)23-10-6-7-16-30-23)36(25)17-19-12-14-20(15-13-19)21-8-4-5-9-22(21)27-32-34-35-33-27/h4-5,8-9,12-15,23,30H,2-3,6-7,10-11,16-18H2,1H3,(H,32,33,34,35)/t23-/m0/s1
InChIKeyPYKIQQAGLLYAKQ-QHCPKHFHSA-N
MW534.06 g/mol
LogP4.96
Rot. Bonds10

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate (PubChem CID 46851245) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate
PubChem CID46851245
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate
SMILESCCCCc1nc(Cl)c(COC(=O)[C@@H]2CCCCN2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32ClN7O2/c1-2-3-11-25-31-26(29)24(18-38-28(37)23-10-6-7-16-30-23)36(25)17-19-12-14-20(15-13-19)21-8-4-5-9-22(21)27-32-34-35-33-27/h4-5,8-9,12-15,23,30H,2-3,6-7,10-11,16-18H2,1H3,(H,32,33,34,35)/t23-/m0/s1
InChIKeyPYKIQQAGLLYAKQ-QHCPKHFHSA-N
XLogP4.96
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
CID 89302009
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate
CID 89060533
[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]methyl 1-(dihydroxyamino)oxyethyl carbonate
CID 89302464
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-4-amino-2-(dimethylamino)-4-oxobutanoate
CID 46851584
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
CID 46852224
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(dimethylamino)-5-oxopentanoate
CID 46851739
[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
[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
CID 145006094
1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate
CID 46851897

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate?
The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate (CID 46851245) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate.
What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate?
The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate is CCCCc1nc(Cl)c(COC(=O)[C@@H]2CCCCN2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate?
The InChIKey is PYKIQQAGLLYAKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-2-3-11-25-31-26(29)24(18-38-28(37)23-10-6-7-16-30-23)36(25)17-19-12-14-20(15-13-19)21-8-4-5-9-22(21)27-32-34-35-33-27/h4-5,8-9,12-15,23,30H,2-3,6-7,10-11,16-18H2,1H3,(H,32,33,34,35)/t23-/m0/s1.
What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate?
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate has a molecular weight of 534.06 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 46851245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).