QDY

tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

Created:2019-10-17
Last modified:  2020-02-05

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count83
Aromatic Bond Count23
2D diagram of QDY
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Chemical Component Summary

Nametert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{R})-1-naphthalen-1-yl-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate
FormulaC34 H39 N3 O3 S
Molecular Weight569.757
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4
InChIInChI1.03 InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1
InChIKeyInChI1.03 GBALYMNAVPEZPA-VEEOACQBSA-N

Related Resource References

Resource NameReference
PubChem 145865312