8VM

5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide

Created:2017-03-07
Last modified:  2018-03-14

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count71
Aromatic Bond Count16
2D diagram of 8VM

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Chemical Component Summary

Name5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)5-[3-[4-[(2~{S})-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-3-methyl-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide
FormulaC25 H35 N5 O3 S
Molecular Weight485.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O
SMILESCACTVS3.385CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[CH](O)C(C)(C)C)c(C)c3
SMILESOpenEye OEToolkits2.0.6CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C
Canonical SMILESCACTVS3.385 CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C(C)(C)C)c(C)c3
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C
InChIInChI1.03 InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1
InChIKeyInChI1.03 XZOVDHKWBOZRPS-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 132471742