5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

C54H74ClN11O3 — CID 144604136

IUPAC5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
SMILESCC.CC.CC.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(C)=O)C(C)C.CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H31N5O2.C23H25ClN6O.3C2H6/c1-5-6-11-23(32)30(24(17(2)3)18(4)31)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)25-26-28-29-27-25;1-3-4-9-21-25-22(24)20(15-31-2)30(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-26-28-29-27-23;3*1-2/h7-10,12-15,17,24H,5-6,11,16H2,1-4H3,(H,26,27,28,29);5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,26,27,28,29);3*1-2H3/t24-;;;;/m0..../s1
InChIKeyFFTOIXCYJSJPOC-YDXCJGEBSA-N
MW960.71 g/mol
LogP12.67
Rot. Bonds19

About 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (PubChem CID 144604136) has the molecular formula C54H74ClN11O3 and a molecular weight of 960.71 g/mol. Its IUPAC name is 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
PubChem CID144604136
Molecular FormulaC54H74ClN11O3
Molecular Weight960.71 g/mol
Exact Mass959.57
IUPAC Name5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
SMILESCC.CC.CC.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(C)=O)C(C)C.CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H31N5O2.C23H25ClN6O.3C2H6/c1-5-6-11-23(32)30(24(17(2)3)18(4)31)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)25-26-28-29-27-25;1-3-4-9-21-25-22(24)20(15-31-2)30(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-26-28-29-27-23;3*1-2/h7-10,12-15,17,24H,5-6,11,16H2,1-4H3,(H,26,27,28,29);5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,26,27,28,29);3*1-2H3/t24-;;;;/m0..../s1
InChIKeyFFTOIXCYJSJPOC-YDXCJGEBSA-N
XLogP12.67
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.71
LogP ≤ 512.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide 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]methanol
CID 3961
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate
CID 89302464
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-amino-3-sulfanylpropanoate
CID 87443321
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
[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 3-(dihydroxyamino)oxypropanoate
CID 89302009
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
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The IUPAC name of 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (CID 144604136) is 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.
What is the SMILES notation for 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The canonical SMILES for 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is CC.CC.CC.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(C)=O)C(C)C.CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The InChIKey is FFTOIXCYJSJPOC-YDXCJGEBSA-N. The full InChI is InChI=1S/C25H31N5O2.C23H25ClN6O.3C2H6/c1-5-6-11-23(32)30(24(17(2)3)18(4)31)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)25-26-28-29-27-25;1-3-4-9-21-25-22(24)20(15-31-2)30(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-26-28-29-27-23;3*1-2/h7-10,12-15,17,24H,5-6,11,16H2,1-4H3,(H,26,27,28,29);5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,26,27,28,29);3*1-2H3/t24-;;;;/m0..../s1.
What are the key properties of 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide has a molecular weight of 960.71 g/mol, XLogP of 12.67, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole;ethane;N-[(3S)-2-methyl-4-oxopentan-3-yl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 144604136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).