tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate

C36H41F3N4O8 — CID 121285286

About tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate

tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate (PubChem CID 121285286) has the molecular formula C36H41F3N4O8 and a molecular weight of 714.74 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate
• PubChem CID: 121285286
• Molecular Formula: C36H41F3N4O8
• Molecular Weight: 714.74 g/mol
• Exact Mass: 714.29
• IUPAC Name: tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cncc(F)c1OC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C=O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C36H41F3N4O8/c1-35(2,3)50-33(46)42-30(29(21-7-11-23(37)12-8-21)22-9-13-24(38)14-10-22)32(45)41-28-16-40-15-27(39)31(28)49-20-26-17-43(25(18-44)19-48-26)34(47)51-36(4,5)6/h7-16,18,25-26,29-30H,17,19-20H2,1-6H3,(H,41,45)(H,42,46)/t25-,26+,30+/m1/s1
• InChIKey: ZWGROZKDYZSNKO-YIIWZEITSA-N
• XLogP: 5.74
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate (CID 121285286) is tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cncc(F)c1OC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C=O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate?

The InChIKey is ZWGROZKDYZSNKO-YIIWZEITSA-N. The full InChI is InChI=1S/C36H41F3N4O8/c1-35(2,3)50-33(46)42-30(29(21-7-11-23(37)12-8-21)22-9-13-24(38)14-10-22)32(45)41-28-16-40-15-27(39)31(28)49-20-26-17-43(25(18-44)19-48-26)34(47)51-36(4,5)6/h7-16,18,25-26,29-30H,17,19-20H2,1-6H3,(H,41,45)(H,42,46)/t25-,26+,30+/m1/s1.

What are the key properties of tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate?

tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate has a molecular weight of 714.74 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-[[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-5-formylmorpholine-4-carboxylate is sourced from PubChem (CID 121285286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).