NXR

N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide

Created: 2022-04-13
Last modified:  2022-07-27

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count2
Bond Count76
Aromatic Bond Count24
2D diagram of NXR
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Chemical Component Summary

NameN-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]pyridine-3-carboxamide
FormulaC32 H34 N4 O2 S
Molecular Weight538.703
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
SMILESCACTVS3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)NC(=O)c4cccnc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4
Canonical SMILESCACTVS3.385 O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4
InChIInChI1.03 InChI=1S/C32H34N4O2S/c37-31(28-16-9-18-34-23-28)36-29(20-25-10-3-1-4-11-25)24-39-30(21-26-12-5-2-6-13-26)32(38)35-19-8-15-27-14-7-17-33-22-27/h1-7,9-14,16-18,22-23,29-30H,8,15,19-21,24H2,(H,35,38)(H,36,37)/t29-,30+/m0/s1
InChIKeyInChI1.03 CGXUDBVKADUBKA-XZWHSSHBSA-N

Related Resource References

Resource NameReference
PubChem 164575513