1SO

(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Created:2013-05-21
Last modified:  2013-10-30

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count59
Aromatic Bond Count5
2D diagram of 1SO
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Chemical Component Summary

Name(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3S,4R,5R)-4-acetamido-3-[4-(2-oxidanylpropan-2-yl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid
FormulaC19 H30 N4 O5
Molecular Weight394.465
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
SMILESCACTVS3.370CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
Canonical SMILESCACTVS3.370 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1
InChIKeyInChI1.03 SHZLGTIBAVWRQZ-ZMSDIMECSA-N

Related Resource References

Resource NameReference
PubChem 49787982
ChEMBL CHEMBL1270232