L82

(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

Created: 2022-06-20
Last modified:  2022-12-14

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count18
2D diagram of L82
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Chemical Component Summary

Name(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid
FormulaC25 H26 N6 O2 S
Molecular Weight474.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2=NNC(=S)N2CCCC(C(=O)O)N(Cc3ccccn3)Cc4ccccn4
Canonical SMILESCACTVS3.385 OC(=O)[C@H](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C2=NNC(=S)N2CCC[C@@H](C(=O)O)N(Cc3ccccn3)Cc4ccccn4
InChIInChI1.06 InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1
InChIKeyInChI1.06 DXFIRCHAKLZTEP-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 166001309