QEP

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

Created:2019-10-18
Last modified:  2020-02-05

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count82
Aromatic Bond Count23
2D diagram of QEP
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Chemical Component Summary

Nametert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-yl]carbamate
FormulaC33 H38 N4 O3 S
Molecular Weight570.745
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)Nc4ccccc4
InChIInChI1.03 InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
InChIKeyInChI1.03 HETXCPWULXTMSC-JDXGNMNLSA-N

Related Resource References

Resource NameReference
PubChem 145865309