08A

(3S)-3-[2-(benzenecarbonyl)-5-methyl-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 Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count22
2D diagram of 08A
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Chemical Component Summary

Name(3S)-3-[2-(benzenecarbonyl)-5-methyl-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-[5-methyl-2-(phenylcarbonyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]propanoic acid
FormulaC29 H30 N4 O3
Molecular Weight482.574
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c(c2)C)C(=O)c3ccccc3)ccc4n(CC)n5
SMILESCACTVS3.385CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.7CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3cc(c4c(c3)CN(CC4)C(=O)c5ccccc5)C
Canonical SMILESCACTVS3.385 CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3cc(C)c4CCN(Cc4c3)C(=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3cc(c4c(c3)CN(CC4)C(=O)c5ccccc5)C
InChIInChI1.03 InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyInChI1.03 QQOWDADZZIZEDA-VWLOTQADSA-N

Related Resource References

Resource NameReference
PubChem 135263899