NI6

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

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

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count2
Bond Count79
Aromatic Bond Count18
2D diagram of NI6
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Chemical Component Summary

Nametert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-4-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
FormulaC31 H39 N3 O3 S
Molecular Weight533.725
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc3
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccncc3
InChIInChI1.03 InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(21-25-11-6-4-7-12-25)23-38-28(22-26-13-8-5-9-14-26)29(35)33-18-10-15-24-16-19-32-20-17-24/h4-9,11-14,16-17,19-20,27-28H,10,15,18,21-23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1
InChIKeyInChI1.03 HIUHMRVLQNHDQV-WUFINQPMSA-N

Related Resource References

Resource NameReference
PubChem 164575509