NH0

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]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 Count74
Chiral Atom Count2
Bond Count76
Aromatic Bond Count18
2D diagram of NH0
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Chemical Component Summary

Nametert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]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-(2-pyridin-4-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
FormulaC30 H37 N3 O3 S
Molecular Weight519.698
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1ccncc1
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3ccncc3
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3ccncc3
InChIInChI1.03 InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(20-24-10-6-4-7-11-24)22-37-27(21-25-12-8-5-9-13-25)28(34)32-19-16-23-14-17-31-18-15-23/h4-15,17-18,26-27H,16,19-22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1
InChIKeyInChI1.03 JGGRDZOOKJGTKG-RRPNLBNLSA-N

Related Resource References

Resource NameReference
PubChem 164575508