G0D

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

Created: 2018-05-02
Last modified:  2019-04-03

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count18
2D diagram of G0D
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Chemical Component Summary

Nametert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
FormulaC29 H35 N3 O3 S
Molecular Weight505.672
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3
InChIInChI1.03 InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m1/s1
InChIKeyInChI1.03 DPUYQVBTNSUNNA-CLJLJLNGSA-N

Related Resource References

Resource NameReference
PubChem 137628292