(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

C58H56N6O6S2 — CID 163887286

About (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 163887286) has the molecular formula C58H56N6O6S2 and a molecular weight of 997.26 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 163887286
• Molecular Formula: C58H56N6O6S2
• Molecular Weight: 997.26 g/mol
• Exact Mass: 996.37
• IUPAC Name: (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCn1cncc1C[S@](=O)c1ccc(NC(=O)/C=C/c2cccc(-c3ccc(OCCCCn4cncc4C[S@@](=O)c4ccc(NC(=O)/C=C/c5cccc(-c6ccc(OC)cc6)c5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C58H56N6O6S2/c1-3-32-63-41-59-37-51(63)39-71(67)55-26-18-49(19-27-55)61-58(66)31-13-44-9-7-11-48(36-44)46-16-24-54(25-17-46)70-34-5-4-33-64-42-60-38-52(64)40-72(68)56-28-20-50(21-29-56)62-57(65)30-12-43-8-6-10-47(35-43)45-14-22-53(69-2)23-15-45/h6-31,35-38,41-42H,3-5,32-34,39-40H2,1-2H3,(H,61,66)(H,62,65)/b30-12+,31-13+/t71-,72+/m0/s1
• InChIKey: PYMFEDWVAWEZEG-PIKUSMFQSA-N
• XLogP: 11.61
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.26
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 163887286) is (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCn1cncc1C[S@](=O)c1ccc(NC(=O)/C=C/c2cccc(-c3ccc(OCCCCn4cncc4C[S@@](=O)c4ccc(NC(=O)/C=C/c5cccc(-c6ccc(OC)cc6)c5)cc4)cc3)c2)cc1.

What is the InChIKey of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is PYMFEDWVAWEZEG-PIKUSMFQSA-N. The full InChI is InChI=1S/C58H56N6O6S2/c1-3-32-63-41-59-37-51(63)39-71(67)55-26-18-49(19-27-55)61-58(66)31-13-44-9-7-11-48(36-44)46-16-24-54(25-17-46)70-34-5-4-33-64-42-60-38-52(64)40-72(68)56-28-20-50(21-29-56)62-57(65)30-12-43-8-6-10-47(35-43)45-14-22-53(69-2)23-15-45/h6-31,35-38,41-42H,3-5,32-34,39-40H2,1-2H3,(H,61,66)(H,62,65)/b30-12+,31-13+/t71-,72+/m0/s1.

What are the key properties of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 997.26 g/mol, XLogP of 11.61, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163887286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).