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

C29H36ClN7O2S — CID 46852224

IUPAC[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
SMILESCCCCc1nc(Cl)c(COC(=O)[C@H](CCSC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36ClN7O2S/c1-5-6-11-26-31-27(30)25(19-39-29(38)24(36(2)3)16-17-40-4)37(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-32-34-35-33-28/h7-10,12-15,24H,5-6,11,16-19H2,1-4H3,(H,32,33,34,35)/t24-/m0/s1
InChIKeyXYKFKDJMCFLEAH-DEOSSOPVSA-N
MW582.17 g/mol
LogP5.50
Rot. Bonds14

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

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate (PubChem CID 46852224) has the molecular formula C29H36ClN7O2S and a molecular weight of 582.17 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)-2-(dimethylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
PubChem CID46852224
Molecular FormulaC29H36ClN7O2S
Molecular Weight582.17 g/mol
Exact Mass581.23
IUPAC Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
SMILESCCCCc1nc(Cl)c(COC(=O)[C@H](CCSC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36ClN7O2S/c1-5-6-11-26-31-27(30)25(19-39-29(38)24(36(2)3)16-17-40-4)37(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-32-34-35-33-28/h7-10,12-15,24H,5-6,11,16-19H2,1-4H3,(H,32,33,34,35)/t24-/m0/s1
InChIKeyXYKFKDJMCFLEAH-DEOSSOPVSA-N
XLogP5.50
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[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)-4-amino-2-(dimethylamino)-4-oxobutanoate
CID 46851584
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
[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 (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586
[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 3-(dihydroxyamino)oxypropanoate
CID 89302009
[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 (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate
CID 89060533
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)-piperidine-2-carboxylate
CID 46851245
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763

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)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [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) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate.
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)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate is CCCCc1nc(Cl)c(COC(=O)[C@H](CCSC)N(C)C)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)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The InChIKey is XYKFKDJMCFLEAH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36ClN7O2S/c1-5-6-11-26-31-27(30)25(19-39-29(38)24(36(2)3)16-17-40-4)37(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-32-34-35-33-28/h7-10,12-15,24H,5-6,11,16-19H2,1-4H3,(H,32,33,34,35)/t24-/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)-2-(dimethylamino)-4-methylsulfanylbutanoate?
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate has a molecular weight of 582.17 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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)-2-(dimethylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 46852224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).