tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C42H49F6N3O8 — CID 159039488

About tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 159039488) has the molecular formula C42H49F6N3O8 and a molecular weight of 837.85 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 159039488
• Molecular Formula: C42H49F6N3O8
• Molecular Weight: 837.85 g/mol
• Exact Mass: 837.34
• IUPAC Name: tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](COC(=O)NCC(F)(F)F)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C42H49F6N3O8/c1-40(2,3)58-38(54)50-36(35(25-10-14-28(43)15-11-25)26-12-16-29(44)17-13-26)34(52)20-27-8-7-9-33(45)32(27)19-18-30-21-51(39(55)59-41(4,5)6)22-31(57-30)23-56-37(53)49-24-42(46,47)48/h7-17,30-31,35-36H,18-24H2,1-6H3,(H,49,53)(H,50,54)/t30-,31+,36-/m1/s1
• InChIKey: JVWIODYZMWJIQP-JVKRNHJYSA-N
• XLogP: 8.17
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.85
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 159039488) is tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](COC(=O)NCC(F)(F)F)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is JVWIODYZMWJIQP-JVKRNHJYSA-N. The full InChI is InChI=1S/C42H49F6N3O8/c1-40(2,3)58-38(54)50-36(35(25-10-14-28(43)15-11-25)26-12-16-29(44)17-13-26)34(52)20-27-8-7-9-33(45)32(27)19-18-30-21-51(39(55)59-41(4,5)6)22-31(57-30)23-56-37(53)49-24-42(46,47)48/h7-17,30-31,35-36H,18-24H2,1-6H3,(H,49,53)(H,50,54)/t30-,31+,36-/m1/s1.

What are the key properties of tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 837.85 g/mol, XLogP of 8.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 159039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).