tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C35H36ClF6N7O6 — CID 86726367

About tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 86726367) has the molecular formula C35H36ClF6N7O6 and a molecular weight of 800.16 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 86726367
• Molecular Formula: C35H36ClF6N7O6
• Molecular Weight: 800.16 g/mol
• Exact Mass: 799.23
• IUPAC Name: tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)[C@@H](N=[N+]=[N-])C(c2ccc(Cl)cc2)c2cc(F)cc(F)c2)OC[C@H]1COC(=O)NCC(F)(F)F
• InChI: InChI=1S/C35H36ClF6N7O6/c1-34(2,3)55-33(52)49-15-25(53-16-24(49)17-54-32(51)45-18-35(40,41)42)8-9-26-27(39)13-44-14-28(26)46-31(50)30(47-48-43)29(19-4-6-21(36)7-5-19)20-10-22(37)12-23(38)11-20/h4-7,10-14,24-25,29-30H,8-9,15-18H2,1-3H3,(H,45,51)(H,46,50)/t24-,25+,29?,30-/m0/s1
• InChIKey: LRWVWWWPFOQMDH-WBHBWVRFSA-N
• XLogP: 7.83
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.16
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 86726367) is tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)[C@@H](N=[N+]=[N-])C(c2ccc(Cl)cc2)c2cc(F)cc(F)c2)OC[C@H]1COC(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is LRWVWWWPFOQMDH-WBHBWVRFSA-N. The full InChI is InChI=1S/C35H36ClF6N7O6/c1-34(2,3)55-33(52)49-15-25(53-16-24(49)17-54-32(51)45-18-35(40,41)42)8-9-26-27(39)13-44-14-28(26)46-31(50)30(47-48-43)29(19-4-6-21(36)7-5-19)20-10-22(37)12-23(38)11-20/h4-7,10-14,24-25,29-30H,8-9,15-18H2,1-3H3,(H,45,51)(H,46,50)/t24-,25+,29?,30-/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 800.16 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86726367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).