(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide

C23H28N2O8 — CID 172653229

About (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide

(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide (PubChem CID 172653229) has the molecular formula C23H28N2O8 and a molecular weight of 466.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide
• PubChem CID: 172653229
• Molecular Formula: C23H28N2O8
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.22
• IUPAC Name: (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide
• SMILES: O=C(O)/C=C/C(=O)O.[2H]C([2H])([2H])Oc1ccc(CC(C)NC([2H])([2H])C([2H])(O)c2ccc(O)c(NC=O)c2)cc1
• InChI: InChI=1S/C19H24N2O4.C4H4O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/i2D3,11D2,19D
• InChIKey: ZDUPYZMAPCZGJO-NJFCWAIDSA-N
• XLogP: 1.94
• TPSA: 165.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide?

The IUPAC name of (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide (CID 172653229) is (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide?

The canonical SMILES for (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide is O=C(O)/C=C/C(=O)O.[2H]C([2H])([2H])Oc1ccc(CC(C)NC([2H])([2H])C([2H])(O)c2ccc(O)c(NC=O)c2)cc1.

What is the InChIKey of (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide?

The InChIKey is ZDUPYZMAPCZGJO-NJFCWAIDSA-N. The full InChI is InChI=1S/C19H24N2O4.C4H4O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/i2D3,11D2,19D;.

What are the key properties of (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide?

(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide has a molecular weight of 466.52 g/mol, XLogP of 1.94, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide is sourced from PubChem (CID 172653229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).