83W

tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

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

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count5
Bond Count81
Aromatic Bond Count0
2D diagram of 83W
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Chemical Component Summary

Nametert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
Synonymstert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2~{S})-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
FormulaC25 H44 N4 O7
Molecular Weight512.639
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](OC(C)(C)C)[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)N1CCCC1C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C
Canonical SMILESCACTVS3.385 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C
InChIInChI1.06 InChI=1S/C25H44N4O7/c1-15(35-24(2,3)4)19(28-23(34)36-25(5,6)7)22(33)29-12-8-9-18(29)21(32)27-17(14-30)13-16-10-11-26-20(16)31/h15-19,30H,8-14H2,1-7H3,(H,26,31)(H,27,32)(H,28,34)/t15-,16+,17+,18+,19+/m1/s1
InChIKeyInChI1.06 FREYRXXGOYXVLM-BCYZHJNNSA-N

Related Resource References

Resource NameReference
PubChem 168011300