3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid

C52H62N6O8 — CID 123683504

About 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid

3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid (PubChem CID 123683504) has the molecular formula C52H62N6O8 and a molecular weight of 899.10 g/mol. Its IUPAC name is 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid
• PubChem CID: 123683504
• Molecular Formula: C52H62N6O8
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.46
• IUPAC Name: 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid
• SMILES: [C-]#[N+]/C(=C\c1ccc(N(C(C)C)C(C)C)cc1)C(=O)OCC(C)(COC(=O)/C(=C/c1ccc(N(C(C)C)C(C)C)cc1)[N+]#[C-])COC(=O)/C(C#N)=C/c1ccc(N(CC)CCC(=O)O)cc1
• InChI: InChI=1S/C52H62N6O8/c1-13-56(27-26-48(59)60)43-20-14-39(15-21-43)28-42(31-53)49(61)64-32-52(10,33-65-50(62)46(54-11)29-40-16-22-44(23-17-40)57(35(2)3)36(4)5)34-66-51(63)47(55-12)30-41-18-24-45(25-19-41)58(37(6)7)38(8)9/h14-25,28-30,35-38H,13,26-27,32-34H2,1-10H3,(H,59,60)/b42-28+,46-29-,47-30-
• InChIKey: WPZJOZNIPOHWCU-AWHKVDMUSA-N
• XLogP: 9.70
• TPSA: 158.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid?

The IUPAC name of 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid (CID 123683504) is 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid.

What is the SMILES notation for 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid?

The canonical SMILES for 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid is [C-]#[N+]/C(=C\c1ccc(N(C(C)C)C(C)C)cc1)C(=O)OCC(C)(COC(=O)/C(=C/c1ccc(N(C(C)C)C(C)C)cc1)[N+]#[C-])COC(=O)/C(C#N)=C/c1ccc(N(CC)CCC(=O)O)cc1.

What is the InChIKey of 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid?

The InChIKey is WPZJOZNIPOHWCU-AWHKVDMUSA-N. The full InChI is InChI=1S/C52H62N6O8/c1-13-56(27-26-48(59)60)43-20-14-39(15-21-43)28-42(31-53)49(61)64-32-52(10,33-65-50(62)46(54-11)29-40-16-22-44(23-17-40)57(35(2)3)36(4)5)34-66-51(63)47(55-12)30-41-18-24-45(25-19-41)58(37(6)7)38(8)9/h14-25,28-30,35-38H,13,26-27,32-34H2,1-10H3,(H,59,60)/b42-28+,46-29-,47-30-.

What are the key properties of 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid?

3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid has a molecular weight of 899.10 g/mol, XLogP of 9.70, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid is sourced from PubChem (CID 123683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).