NJ0

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

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

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count73
Aromatic Bond Count24
2D diagram of NJ0
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Chemical Component Summary

Name(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(2-pyridin-3-ylethanoylamino)propyl]sulfanyl-~{N}-(pyridin-3-ylmethyl)propanamide
FormulaC31 H32 N4 O2 S
Molecular Weight524.676
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCc1cccnc1
SMILESCACTVS3.385O=C(Cc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4
Canonical SMILESCACTVS3.385 O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4
InChIInChI1.03 InChI=1S/C31H32N4O2S/c36-30(19-26-13-7-15-32-20-26)35-28(17-24-9-3-1-4-10-24)23-38-29(18-25-11-5-2-6-12-25)31(37)34-22-27-14-8-16-33-21-27/h1-16,20-21,28-29H,17-19,22-23H2,(H,34,37)(H,35,36)/t28-,29+/m0/s1
InChIKeyInChI1.03 VWKVVAQTDPSAGA-URLMMPGGSA-N

Related Resource References

Resource NameReference
PubChem 164575510