tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate

C43H50F3N5O6S — CID 123478196

About tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate

tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate (PubChem CID 123478196) has the molecular formula C43H50F3N5O6S and a molecular weight of 821.96 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate
• PubChem CID: 123478196
• Molecular Formula: C43H50F3N5O6S
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.34
• IUPAC Name: tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate
• SMILES: C=C(C=C(C)C#N)SCC1CN(C(=O)OC(C)(C)C)CC(CCc2c(F)cncc2NC(=O)C(NC(=O)OC(C)(C)C)C(c2ccc(F)cc2)c2ccc(F)cc2)O1
• InChI: InChI=1S/C43H50F3N5O6S/c1-26(20-47)19-27(2)58-25-33-24-51(41(54)57-43(6,7)8)23-32(55-33)17-18-34-35(46)21-48-22-36(34)49-39(52)38(50-40(53)56-42(3,4)5)37(28-9-13-30(44)14-10-28)29-11-15-31(45)16-12-29/h9-16,19,21-22,32-33,37-38H,2,17-18,23-25H2,1,3-8H3,(H,49,52)(H,50,53)
• InChIKey: GMZWPQKGWFBARH-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate (CID 123478196) is tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate is C=C(C=C(C)C#N)SCC1CN(C(=O)OC(C)(C)C)CC(CCc2c(F)cncc2NC(=O)C(NC(=O)OC(C)(C)C)C(c2ccc(F)cc2)c2ccc(F)cc2)O1.

What is the InChIKey of tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate?

The InChIKey is GMZWPQKGWFBARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N5O6S/c1-26(20-47)19-27(2)58-25-33-24-51(41(54)57-43(6,7)8)23-32(55-33)17-18-34-35(46)21-48-22-36(34)49-39(52)38(50-40(53)56-42(3,4)5)37(28-9-13-30(44)14-10-28)29-11-15-31(45)16-12-29/h9-16,19,21-22,32-33,37-38H,2,17-18,23-25H2,1,3-8H3,(H,49,52)(H,50,53).

What are the key properties of tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate?

tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate has a molecular weight of 821.96 g/mol, XLogP of 8.82, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-(4-cyanopenta-1,3-dien-2-ylsulfanylmethyl)morpholine-4-carboxylate is sourced from PubChem (CID 123478196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).