methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate

C33H41F5N4O8 — CID 66806015

IUPACmethyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)O[C@@H]1CCC[C@H]1OC/C=C/C(F)(F)c1nc2cc(OC(F)(F)F)ccc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C33H41F5N4O8/c1-30(2,3)25(27(44)42-17-31(4,5)16-21(42)28(45)47-6)41-29(46)49-23-10-7-9-22(23)48-14-8-13-32(34,35)24-26(43)40-19-12-11-18(15-20(19)39-24)50-33(36,37)38/h8,11-13,15,21-23,25H,7,9-10,14,16-17H2,1-6H3,(H,40,43)(H,41,46)/b13-8+/t21-,22+,23+,25+/m0/s1
InChIKeyZUGCZKGSAZBBTB-MZHXNBMVSA-N
MW716.70 g/mol
LogP5.35
Rot. Bonds10

About methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate (PubChem CID 66806015) has the molecular formula C33H41F5N4O8 and a molecular weight of 716.70 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate
PubChem CID66806015
Molecular FormulaC33H41F5N4O8
Molecular Weight716.70 g/mol
Exact Mass716.28
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)O[C@@H]1CCC[C@H]1OC/C=C/C(F)(F)c1nc2cc(OC(F)(F)F)ccc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C33H41F5N4O8/c1-30(2,3)25(27(44)42-17-31(4,5)16-21(42)28(45)47-6)41-29(46)49-23-10-7-9-22(23)48-14-8-13-32(34,35)24-26(43)40-19-12-11-18(15-20(19)39-24)50-33(36,37)38/h8,11-13,15,21-23,25H,7,9-10,14,16-17H2,1-6H3,(H,40,43)(H,41,46)/b13-8+/t21-,22+,23+,25+/m0/s1
InChIKeyZUGCZKGSAZBBTB-MZHXNBMVSA-N
XLogP5.35
TPSA149.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate (CID 66806015) is methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)O[C@@H]1CCC[C@H]1OC/C=C/C(F)(F)c1nc2cc(OC(F)(F)F)ccc2[nH]c1=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate?
The InChIKey is ZUGCZKGSAZBBTB-MZHXNBMVSA-N. The full InChI is InChI=1S/C33H41F5N4O8/c1-30(2,3)25(27(44)42-17-31(4,5)16-21(42)28(45)47-6)41-29(46)49-23-10-7-9-22(23)48-14-8-13-32(34,35)24-26(43)40-19-12-11-18(15-20(19)39-24)50-33(36,37)38/h8,11-13,15,21-23,25H,7,9-10,14,16-17H2,1-6H3,(H,40,43)(H,41,46)/b13-8+/t21-,22+,23+,25+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate has a molecular weight of 716.70 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66806015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).