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

C44H48F3N5O6S — CID 130275313

About tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate

tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate (PubChem CID 130275313) has the molecular formula C44H48F3N5O6S and a molecular weight of 831.96 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate
• PubChem CID: 130275313
• Molecular Formula: C44H48F3N5O6S
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.33
• IUPAC Name: tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CSc2cccc(C#N)c2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C44H48F3N5O6S/c1-43(2,3)57-41(54)51-39(38(28-10-14-30(45)15-11-28)29-12-16-31(46)17-13-29)40(53)50-37-23-49-22-36(47)35(37)19-18-32-24-52(42(55)58-44(4,5)6)25-33(56-32)26-59-34-9-7-8-27(20-34)21-48/h7-17,20,22-23,32-33,38-39H,18-19,24-26H2,1-6H3,(H,50,53)(H,51,54)/t32-,33+,39?/m1/s1
• InChIKey: XADDOBGMGSEITI-WYGBMKRVSA-N
• XLogP: 8.76
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate (CID 130275313) is tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CSc2cccc(C#N)c2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate?

The InChIKey is XADDOBGMGSEITI-WYGBMKRVSA-N. The full InChI is InChI=1S/C44H48F3N5O6S/c1-43(2,3)57-41(54)51-39(38(28-10-14-30(45)15-11-28)29-12-16-31(46)17-13-29)40(53)50-37-23-49-22-36(47)35(37)19-18-32-24-52(42(55)58-44(4,5)6)25-33(56-32)26-59-34-9-7-8-27(20-34)21-48/h7-17,20,22-23,32-33,38-39H,18-19,24-26H2,1-6H3,(H,50,53)(H,51,54)/t32-,33+,39?/m1/s1.

What are the key properties of tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate?

tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate has a molecular weight of 831.96 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 130275313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).