YHI

benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Created: 2021-03-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count65
Aromatic Bond Count6
2D diagram of YHI
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Chemical Component Summary

Namebenzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Systematic Name (OpenEye OEToolkits)(phenylmethyl) (1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
FormulaC23 H31 N3 O5
Molecular Weight429.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1ccccc1)C2(C)C
SMILESCACTVS3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OCc4ccccc4
SMILESOpenEye OEToolkits2.0.7CC1(C2C1C(N(C2)C(=O)OCc3ccccc3)C(=O)NC(CC4CCNC4=O)CO)C
Canonical SMILESCACTVS3.385 CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OCc4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OCc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
InChIInChI1.03 InChI=1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyInChI1.03 KXNVRILCTPCDNL-VMXHOPILSA-N

Related Resource References

Resource NameReference
PubChem 155818902