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

C41H48F6N4O8 — CID 118356446

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

tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 118356446) has the molecular formula C41H48F6N4O8 and a molecular weight of 838.84 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 118356446
• Molecular Formula: C41H48F6N4O8
• Molecular Weight: 838.84 g/mol
• Exact Mass: 838.34
• IUPAC Name: tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)Nc1cccc(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/C41H48F6N4O8/c1-39(2,3)58-37(54)50-34(33(24-10-14-26(42)15-11-24)25-12-16-27(43)17-13-25)35(52)49-32-9-7-8-31(44)30(32)19-18-28-20-51(38(55)59-40(4,5)6)21-29(57-28)22-56-36(53)48-23-41(45,46)47/h7-17,28-29,33-34H,18-23H2,1-6H3,(H,48,53)(H,49,52)(H,50,54)/t28-,29+,34?/m1/s1
• InChIKey: ONPMQZYCANTMJW-NIEPVDEBSA-N
• XLogP: 7.99
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.84
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
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-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 118356446) is tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)Nc1cccc(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-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is ONPMQZYCANTMJW-NIEPVDEBSA-N. The full InChI is InChI=1S/C41H48F6N4O8/c1-39(2,3)58-37(54)50-34(33(24-10-14-26(42)15-11-24)25-12-16-27(43)17-13-25)35(52)49-32-9-7-8-31(44)30(32)19-18-28-20-51(38(55)59-40(4,5)6)21-29(57-28)22-56-36(53)48-23-41(45,46)47/h7-17,28-29,33-34H,18-23H2,1-6H3,(H,48,53)(H,49,52)(H,50,54)/t28-,29+,34?/m1/s1.

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

tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 838.84 g/mol, XLogP of 7.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118356446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).