[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate

C28H34ClN7O2S — CID 141224852

IUPAC[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](CCSC)NC)[nH]1
InChIInChI=1S/C28H34ClN7O2S/c1-4-5-11-24-31-25(26(29)32-24)23(38-28(37)22(30-2)14-15-39-3)17-18-12-13-20(19-9-7-6-8-10-19)21(16-18)27-33-35-36-34-27/h6-10,12-13,16,22-23,30H,4-5,11,14-15,17H2,1-3H3,(H,31,32)(H,33,34,35,36)/t22-,23-/m1/s1
InChIKeyMTTCCSVECNENFM-DHIUTWEWSA-N
MW568.15 g/mol
LogP5.42
Rot. Bonds14

About [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate (PubChem CID 141224852) has the molecular formula C28H34ClN7O2S and a molecular weight of 568.15 g/mol. Its IUPAC name is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate
PubChem CID141224852
Molecular FormulaC28H34ClN7O2S
Molecular Weight568.15 g/mol
Exact Mass567.22
IUPAC Name[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](CCSC)NC)[nH]1
InChIInChI=1S/C28H34ClN7O2S/c1-4-5-11-24-31-25(26(29)32-24)23(38-28(37)22(30-2)14-15-39-3)17-18-12-13-20(19-9-7-6-8-10-19)21(16-18)27-33-35-36-34-27/h6-10,12-13,16,22-23,30H,4-5,11,14-15,17H2,1-3H3,(H,31,32)(H,33,34,35,36)/t22-,23-/m1/s1
InChIKeyMTTCCSVECNENFM-DHIUTWEWSA-N
XLogP5.42
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.15
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate
CID 141224834
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate
CID 141224883
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R,3R)-2-(dimethylamino)-3-methylpentanoate
CID 141224891
[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate
CID 141224884
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate
CID 141224822
[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 141224905
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125
[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-(dimethylamino)-4-methylsulfanylbutanoate
CID 46852224
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
CID 19091497
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate (CID 141224852) is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate is CCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@@H](CCSC)NC)[nH]1.
What is the InChIKey of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate?
The InChIKey is MTTCCSVECNENFM-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34ClN7O2S/c1-4-5-11-24-31-25(26(29)32-24)23(38-28(37)22(30-2)14-15-39-3)17-18-12-13-20(19-9-7-6-8-10-19)21(16-18)27-33-35-36-34-27/h6-10,12-13,16,22-23,30H,4-5,11,14-15,17H2,1-3H3,(H,31,32)(H,33,34,35,36)/t22-,23-/m1/s1.
What are the key properties of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate?
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate has a molecular weight of 568.15 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 141224852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).