(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)

C44H56N4O12 — CID 169443535

About (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)

(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide) (PubChem CID 169443535) has the molecular formula C44H56N4O12 and a molecular weight of 832.95 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
• PubChem CID: 169443535
• Molecular Formula: C44H56N4O12
• Molecular Weight: 832.95 g/mol
• Exact Mass: 832.39
• IUPAC Name: (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
• SMILES: COc1ccc(CC(C)N(C)CC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)N(C)CC(O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C20H26N2O4.C4H4O4/c2*1-14(10-15-4-7-17(26-3)8-5-15)22(2)12-20(25)16-6-9-19(24)18(11-16)21-13-23;5-3(6)1-2-4(7)8/h2*4-9,11,13-14,20,24-25H,10,12H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: ZIPAOPKQBZYCCG-WXXKFALUSA-N
• XLogP: 4.84
• TPSA: 238.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)?

The IUPAC name of (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide) (CID 169443535) is (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide) is COc1ccc(CC(C)N(C)CC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)N(C)CC(O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)?

The InChIKey is ZIPAOPKQBZYCCG-WXXKFALUSA-N. The full InChI is InChI=1S/2C20H26N2O4.C4H4O4/c2*1-14(10-15-4-7-17(26-3)8-5-15)22(2)12-20(25)16-6-9-19(24)18(11-16)21-13-23;5-3(6)1-2-4(7)8/h2*4-9,11,13-14,20,24-25H,10,12H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)?

(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide) has a molecular weight of 832.95 g/mol, XLogP of 4.84, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide) is sourced from PubChem (CID 169443535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).