X7P

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

Created:2020-12-01
Last modified:  2021-01-20

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count2
Bond Count79
Aromatic Bond Count18
2D diagram of X7P

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Chemical Component Summary

Nametert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
FormulaC31 H39 N3 O3 S
Molecular Weight533.725
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3cccnc3
InChIInChI1.03 InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1
InChIKeyInChI1.03 BOLACONGUVQQHM-IZLXSDGUSA-N

Related Resource References

Resource NameReference
PubChem 155295776