90U

benzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Created: 2021-10-04
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count6
Bond Count69
Aromatic Bond Count6
2D diagram of 90U
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Chemical Component Summary

Namebenzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-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})-2-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
FormulaC24 H32 N4 O6
Molecular Weight472.534
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(=O)C(O)C(CC1CCNC1=O)NC(=O)C1C2C(CN1C(=O)OCc1ccccc1)C2(C)C
SMILESCACTVS3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C(=O)OCc4ccccc4
SMILESOpenEye OEToolkits2.0.7CC1(C2C1C(N(C2)C(=O)OCc3ccccc3)C(=O)NC(CC4CCNC4=O)C(C(=O)N)O)C
Canonical SMILESCACTVS3.385 CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=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)[C@H](C(=O)N)O)C
InChIInChI1.03 InChI=1S/C24H32N4O6/c1-24(2)15-11-28(23(33)34-12-13-6-4-3-5-7-13)18(17(15)24)22(32)27-16(19(29)20(25)30)10-14-8-9-26-21(14)31/h3-7,14-19,29H,8-12H2,1-2H3,(H2,25,30)(H,26,31)(H,27,32)/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyInChI1.03 QQHOBZCFMWFGGP-KOUJMVCDSA-N

Related Resource References

Resource NameReference
PubChem 165368437