NJO

(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide

Created: 2022-04-04
Last modified:  2022-07-27

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count2
Bond Count79
Aromatic Bond Count24
2D diagram of NJO
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Chemical Component Summary

Name(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propyl]sulfanyl-~{N}-(2-pyridin-3-ylethyl)propanamide
FormulaC33 H36 N4 O2 S
Molecular Weight552.73
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(CCc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
SMILESCACTVS3.385O=C(CCc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4
Canonical SMILESCACTVS3.385 O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4cccnc4
InChIInChI1.03 InChI=1S/C33H36N4O2S/c38-32(16-15-28-13-7-18-34-23-28)37-30(21-26-9-3-1-4-10-26)25-40-31(22-27-11-5-2-6-12-27)33(39)36-20-17-29-14-8-19-35-24-29/h1-14,18-19,23-24,30-31H,15-17,20-22,25H2,(H,36,39)(H,37,38)/t30-,31+/m0/s1
InChIKeyInChI1.03 POMNLMWVULGBRT-IOWSJCHKSA-N

Related Resource References

Resource NameReference
PubChem 164575511