methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate

C36H49F2N5O8S — CID 176613315

About methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate

methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate (PubChem CID 176613315) has the molecular formula C36H49F2N5O8S and a molecular weight of 749.88 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate
• PubChem CID: 176613315
• Molecular Formula: C36H49F2N5O8S
• Molecular Weight: 749.88 g/mol
• Exact Mass: 749.33
• IUPAC Name: methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate
• SMILES: COC(=O)/C=C/CN(C)CCOCCOCCON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C36H49F2N5O8S/c1-35(2,3)51-33(45)39-18-11-17-36(27-12-8-7-9-13-27)43(40-32(52-36)29-26-28(37)15-16-30(29)38)34(46)42(5)50-25-24-49-23-22-48-21-20-41(4)19-10-14-31(44)47-6/h7-10,12-16,26H,11,17-25H2,1-6H3,(H,39,45)/b14-10+/t36-/m0/s1
• InChIKey: ZSSVIBYPPRPQRR-ZXFSQJPISA-N
• XLogP: 5.51
• TPSA: 131.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate?

The IUPAC name of methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate (CID 176613315) is methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate is COC(=O)/C=C/CN(C)CCOCCOCCON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate?

The InChIKey is ZSSVIBYPPRPQRR-ZXFSQJPISA-N. The full InChI is InChI=1S/C36H49F2N5O8S/c1-35(2,3)51-33(45)39-18-11-17-36(27-12-8-7-9-13-27)43(40-32(52-36)29-26-28(37)15-16-30(29)38)34(46)42(5)50-25-24-49-23-22-48-21-20-41(4)19-10-14-31(44)47-6/h7-10,12-16,26H,11,17-25H2,1-6H3,(H,39,45)/b14-10+/t36-/m0/s1.

What are the key properties of methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate?

methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate has a molecular weight of 749.88 g/mol, XLogP of 5.51, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate is sourced from PubChem (CID 176613315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).