N39

O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate

Created:2022-08-11
Last modified:  2023-09-23

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count81
Aromatic Bond Count16
2D diagram of N39

Chemical Component Summary

NameO1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate
Systematic Name (OpenEye OEToolkits)~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyridine-2,3,6-tricarboxylate
FormulaC31 H36 N2 O8 S
Molecular Weight596.691
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCOC(=O)C1=CC[C](N([CH]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C
SMILESOpenEye OEToolkits2.0.7CCOC(=O)C1=CCC(N(C1C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(cc2)C)(c3cc4ccccc4n3C)C(=O)OC
Canonical SMILESCACTVS3.385 CCOC(=O)C1=CC[C@](N([C@@H]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)C1=CC[C@@](N([C@@H]1C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(cc2)C)(c3cc4ccccc4n3C)C(=O)OC
InChIInChI1.06 InChI=1S/C31H36N2O8S/c1-8-40-27(34)23-17-18-31(29(36)39-7,25-19-21-11-9-10-12-24(21)32(25)6)33(26(23)28(35)41-30(3,4)5)42(37,38)22-15-13-20(2)14-16-22/h9-17,19,26H,8,18H2,1-7H3/t26-,31+/m0/s1
InChIKeyInChI1.06 FUSYRUNCXNWFDD-SUYBVONHSA-N

Related Resource References

Resource NameReference
PubChem 164885965