XTJ

(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate

Created: 2021-01-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count60
Aromatic Bond Count6
2D diagram of XTJ
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Chemical Component Summary

Name(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)(3-fluorophenyl)methyl ~{N}-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
FormulaC21 H28 F N3 O5
Molecular Weight421.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
SMILESCACTVS3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3cccc(F)c3
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO
Canonical SMILESCACTVS3.385 OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cccc(F)c3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)F)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
InChIInChI1.03 InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
InChIKeyInChI1.03 ZGWMPLGBRIXUDR-SZMVWBNQSA-N

Related Resource References

Resource NameReference
PubChem 156022796