tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate

C45H49F3N6O7S — CID 130276480

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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate (PubChem CID 130276480) has the molecular formula C45H49F3N6O7S and a molecular weight of 874.98 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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate
• PubChem CID: 130276480
• Molecular Formula: C45H49F3N6O7S
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.33
• 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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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](CSc2nnc(-c3ccncc3)o2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C45H49F3N6O7S/c1-44(2,3)60-41(56)51-38(37(27-10-14-30(46)15-11-27)28-12-16-31(47)17-13-28)39(55)50-36-9-7-8-35(48)34(36)19-18-32-24-54(43(57)61-45(4,5)6)25-33(58-32)26-62-42-53-52-40(59-42)29-20-22-49-23-21-29/h7-17,20-23,32-33,37-38H,18-19,24-26H2,1-6H3,(H,50,55)(H,51,56)/t32-,33+,38?/m1/s1
• InChIKey: HQLHXSVOOJGSMJ-UVCLOKPMSA-N
• XLogP: 8.94
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate (CID 130276480) 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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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](CSc2nnc(-c3ccncc3)o2)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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate?

The InChIKey is HQLHXSVOOJGSMJ-UVCLOKPMSA-N. The full InChI is InChI=1S/C45H49F3N6O7S/c1-44(2,3)60-41(56)51-38(37(27-10-14-30(46)15-11-27)28-12-16-31(47)17-13-28)39(55)50-36-9-7-8-35(48)34(36)19-18-32-24-54(43(57)61-45(4,5)6)25-33(58-32)26-62-42-53-52-40(59-42)29-20-22-49-23-21-29/h7-17,20-23,32-33,37-38H,18-19,24-26H2,1-6H3,(H,50,55)(H,51,56)/t32-,33+,38?/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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate has a molecular weight of 874.98 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 130276480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).