PKG

(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

Created: 2019-08-12
Last modified:  2020-01-15

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count22
2D diagram of PKG
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Chemical Component Summary

Name(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)(3~{S})-3-(1-ethyl-4-methyl-benzotriazol-5-yl)-3-[2-(phenylcarbonyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]propanoic acid
FormulaC28 H28 N4 O3
Molecular Weight468.547
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
SMILESCACTVS3.385CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.7CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
Canonical SMILESCACTVS3.385 CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
InChIInChI1.03 InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyInChI1.03 AUCYBCJRRYAJGN-DEOSSOPVSA-N

Related Resource References

Resource NameReference
PubChem 135263934