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

C33H33ClN8O2 — CID 90892684

IUPACmethyl (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
SMILESCCCCc1nc(Cl)c([C@](N)(Cc2c[nH]c3ccccc23)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H33ClN8O2/c1-3-4-13-28-37-30(34)29(33(35,32(43)44-2)18-23-19-36-27-12-8-7-10-25(23)27)42(28)20-21-14-16-22(17-15-21)24-9-5-6-11-26(24)31-38-40-41-39-31/h5-12,14-17,19,36H,3-4,13,18,20,35H2,1-2H3,(H,38,39,40,41)/t33-/m1/s1
InChIKeyRMEHUXPWTHSLKR-MGBGTMOVSA-N
MW609.13 g/mol
LogP5.83
Rot. Bonds11

About 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

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 (PubChem CID 90892684) has the molecular formula C33H33ClN8O2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90892684
Molecular FormulaC33H33ClN8O2
Molecular Weight609.13 g/mol
Exact Mass608.24
IUPAC Namemethyl (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
SMILESCCCCc1nc(Cl)c([C@](N)(Cc2c[nH]c3ccccc23)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H33ClN8O2/c1-3-4-13-28-37-30(34)29(33(35,32(43)44-2)18-23-19-36-27-12-8-7-10-25(23)27)42(28)20-21-14-16-22(17-15-21)24-9-5-6-11-26(24)31-38-40-41-39-31/h5-12,14-17,19,36H,3-4,13,18,20,35H2,1-2H3,(H,38,39,40,41)/t33-/m1/s1
InChIKeyRMEHUXPWTHSLKR-MGBGTMOVSA-N
XLogP5.83
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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 (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
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 (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
2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138744189
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
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
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11490198
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(Cl)c([C@](N)(Cc2c[nH]c3ccccc23)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is RMEHUXPWTHSLKR-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H33ClN8O2/c1-3-4-13-28-37-30(34)29(33(35,32(43)44-2)18-23-19-36-27-12-8-7-10-25(23)27)42(28)20-21-14-16-22(17-15-21)24-9-5-6-11-26(24)31-38-40-41-39-31/h5-12,14-17,19,36H,3-4,13,18,20,35H2,1-2H3,(H,38,39,40,41)/t33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.13 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90892684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).