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

C26H29ClN8O3 — CID 90778339

IUPACmethyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
SMILESCCCCc1nc(Cl)c([C@@](N)(CC(N)=O)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H29ClN8O3/c1-3-4-9-21-30-23(27)22(26(29,14-20(28)36)25(37)38-2)35(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24-31-33-34-32-24/h5-8,10-13H,3-4,9,14-15,29H2,1-2H3,(H2,28,36)(H,31,32,33,34)/t26-/m0/s1
InChIKeyXOEHKTDYTRWKIE-SANMLTNESA-N
MW537.02 g/mol
LogP2.98
Rot. Bonds11

About 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

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 (PubChem CID 90778339) has the molecular formula C26H29ClN8O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
PubChem CID90778339
Molecular FormulaC26H29ClN8O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Namemethyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
SMILESCCCCc1nc(Cl)c([C@@](N)(CC(N)=O)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H29ClN8O3/c1-3-4-9-21-30-23(27)22(26(29,14-20(28)36)25(37)38-2)35(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24-31-33-34-32-24/h5-8,10-13H,3-4,9,14-15,29H2,1-2H3,(H2,28,36)(H,31,32,33,34)/t26-/m0/s1
InChIKeyXOEHKTDYTRWKIE-SANMLTNESA-N
XLogP2.98
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (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]-2-(dimethylamino)-3-phenylpropanoate
CID 91021590
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
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
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
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
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)-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 (2S)-2-amino-3-sulfanylpropanoate
CID 87443321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(Cl)c([C@@](N)(CC(N)=O)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is XOEHKTDYTRWKIE-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClN8O3/c1-3-4-9-21-30-23(27)22(26(29,14-20(28)36)25(37)38-2)35(21)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24-31-33-34-32-24/h5-8,10-13H,3-4,9,14-15,29H2,1-2H3,(H2,28,36)(H,31,32,33,34)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.02 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90778339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).