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

C33H36ClN7O2 — CID 91021590

IUPACmethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate
SMILESCCCCc1nc(Cl)c([C@@](Cc2ccccc2)(C(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H36ClN7O2/c1-5-6-16-28-35-30(34)29(33(40(2)3,32(42)43-4)21-23-12-8-7-9-13-23)41(28)22-24-17-19-25(20-18-24)26-14-10-11-15-27(26)31-36-38-39-37-31/h7-15,17-20H,5-6,16,21-22H2,1-4H3,(H,36,37,38,39)/t33-/m0/s1
InChIKeyAZMFBEYBPRAMMP-XIFFEERXSA-N
MW598.15 g/mol
LogP5.95
Rot. Bonds12

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

methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate (PubChem CID 91021590) has the molecular formula C33H36ClN7O2 and a molecular weight of 598.15 g/mol. Its IUPAC name is methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate
PubChem CID91021590
Molecular FormulaC33H36ClN7O2
Molecular Weight598.15 g/mol
Exact Mass597.26
IUPAC Namemethyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate
SMILESCCCCc1nc(Cl)c([C@@](Cc2ccccc2)(C(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H36ClN7O2/c1-5-6-16-28-35-30(34)29(33(40(2)3,32(42)43-4)21-23-12-8-7-9-13-23)41(28)22-24-17-19-25(20-18-24)26-14-10-11-15-27(26)31-36-38-39-37-31/h7-15,17-20H,5-6,16,21-22H2,1-4H3,(H,36,37,38,39)/t33-/m0/s1
InChIKeyAZMFBEYBPRAMMP-XIFFEERXSA-N
XLogP5.95
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
CID 90820825
methyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
CID 90778339
methyl (3S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-hydroxy-2-(methylamino)butanoate
CID 91409839
methyl (2R)-2-amino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-(1H-indol-3-yl)propanoate
CID 90892684
methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-5-(diaminomethylideneamino)-2-(methylamino)pentanoate
CID 91604077
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
[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
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
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate (CID 91021590) is methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate is CCCCc1nc(Cl)c([C@@](Cc2ccccc2)(C(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate?
The InChIKey is AZMFBEYBPRAMMP-XIFFEERXSA-N. The full InChI is InChI=1S/C33H36ClN7O2/c1-5-6-16-28-35-30(34)29(33(40(2)3,32(42)43-4)21-23-12-8-7-9-13-23)41(28)22-24-17-19-25(20-18-24)26-14-10-11-15-27(26)31-36-38-39-37-31/h7-15,17-20H,5-6,16,21-22H2,1-4H3,(H,36,37,38,39)/t33-/m0/s1.
What are the key properties of methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate?
methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate has a molecular weight of 598.15 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate is sourced from PubChem (CID 91021590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).