[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

C28H33ClN8O3 — CID 46851586

IUPAC[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
SMILESCCCCc1nc(Cl)c(COC(=O)[C@H](CCC(N)=O)NC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33ClN8O3/c1-3-4-9-25-32-26(29)23(17-40-28(39)22(31-2)14-15-24(30)38)37(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)27-33-35-36-34-27/h5-8,10-13,22,31H,3-4,9,14-17H2,1-2H3,(H2,30,38)(H,33,34,35,36)/t22-/m0/s1
InChIKeyGEDIZGYNWVLFNA-QFIPXVFZSA-N
MW565.08 g/mol
LogP3.67
Rot. Bonds14

About [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

[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 (PubChem CID 46851586) has the molecular formula C28H33ClN8O3 and a molecular weight of 565.08 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)-5-amino-2-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Name[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
PubChem CID46851586
Molecular FormulaC28H33ClN8O3
Molecular Weight565.08 g/mol
Exact Mass564.24
IUPAC Name[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
SMILESCCCCc1nc(Cl)c(COC(=O)[C@H](CCC(N)=O)NC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H33ClN8O3/c1-3-4-9-25-32-26(29)23(17-40-28(39)22(31-2)14-15-24(30)38)37(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)27-33-35-36-34-27/h5-8,10-13,22,31H,3-4,9,14-17H2,1-2H3,(H2,30,38)(H,33,34,35,36)/t22-/m0/s1
InChIKeyGEDIZGYNWVLFNA-QFIPXVFZSA-N
XLogP3.67
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.08
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2-amino-3-sulfanylpropanoate
CID 87443321
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)-4-amino-2-(dimethylamino)-4-oxobutanoate
CID 46851584
[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 3-(dihydroxyamino)oxypropanoate
CID 89302009
[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]methanol
CID 3961
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
CID 145006094
[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
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 [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?
The IUPAC name of [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) is [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.
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)-5-amino-2-(methylamino)-5-oxopentanoate?
The canonical SMILES for [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 is CCCCc1nc(Cl)c(COC(=O)[C@H](CCC(N)=O)NC)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)-5-amino-2-(methylamino)-5-oxopentanoate?
The InChIKey is GEDIZGYNWVLFNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33ClN8O3/c1-3-4-9-25-32-26(29)23(17-40-28(39)22(31-2)14-15-24(30)38)37(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)27-33-35-36-34-27/h5-8,10-13,22,31H,3-4,9,14-17H2,1-2H3,(H2,30,38)(H,33,34,35,36)/t22-/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)-5-amino-2-(methylamino)-5-oxopentanoate?
[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 has a molecular weight of 565.08 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 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)-5-amino-2-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 46851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).