BVM

4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid


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Chemical Component Summary

Name4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
Identifiers4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
FormulaC36 H34 Cl N7 O7
Molecular Weight712.151
TypeNON-POLYMER
Isomeric SMILESCCOC(=O)[C@H]1CCCN(C1)C(=O)c2cccc3c2CCN([C@@H]3C(=O)Nc4ccc(cc4)C(=O)O)C(=O)/C=C/c5cc(ccc5n6cnnn6)Cl
InChIInChI=1S/C36H34ClN7O7/c1-2-51-36(50)24-5-4-17-42(20-24)34(47)29-7-3-6-28-27(29)16-18-43(32(28)33(46)39-26-12-8-22(9-13-26)35(48)49)31(45)15-10-23-19-25(37)11-14-30(23)44-21-38-40-41-44/h3,6-15,19,21,24,32H,2,4-5,16-18,20H2,1H3,(H,39,46)(H,48,49)/b15-10+/t24-,32-/m0/s1
InChIKeyZDVKEWAKPHMOKV-WTBNABMMSA-N

Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count2
Bond Count90
Aromatic Bond Count23

Related Resource References

Resource NameReference
PubChem 131800963