X5B

(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

Created: 2022-10-27
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count4
Bond Count69
Aromatic Bond Count18
2D diagram of X5B
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Chemical Component Summary

Name(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-1-[2-[4-[2-[(3-chloranyl-5-pyridazin-3-yl-phenyl)amino]ethyl]phenyl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
FormulaC26 H31 Cl N4 O4
Molecular Weight499.002
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
SMILESOpenEye OEToolkits2.0.7c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4CC(C(C(C4CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
InChIInChI1.06 InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1
InChIKeyInChI1.06 OCKWGRBGNLPCDQ-XDZVQPMWSA-N

Related Resource References

Resource NameReference
PubChem 166625094