N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C34H40N2O5S2 — CID 11039407

About N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 11039407) has the molecular formula C34H40N2O5S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
• PubChem CID: 11039407
• Molecular Formula: C34H40N2O5S2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.24
• IUPAC Name: N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc(Oc3ccc(NC(=O)CCCCC4CCSS4)cc3)cc1)O2
• InChI: InChI=1S/C34H40N2O5S2/c1-21-22(2)32-29(23(3)31(21)38)17-19-34(4,41-32)33(39)36-25-11-15-27(16-12-25)40-26-13-9-24(10-14-26)35-30(37)8-6-5-7-28-18-20-42-43-28/h9-16,28,38H,5-8,17-20H2,1-4H3,(H,35,37)(H,36,39)
• InChIKey: ZEMGGJPBVMOZPW-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The IUPAC name of N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 11039407) is N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

What is the SMILES notation for N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The canonical SMILES for N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)Nc1ccc(Oc3ccc(NC(=O)CCCCC4CCSS4)cc3)cc1)O2.

What is the InChIKey of N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

The InChIKey is ZEMGGJPBVMOZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5S2/c1-21-22(2)32-29(23(3)31(21)38)17-19-34(4,41-32)33(39)36-25-11-15-27(16-12-25)40-26-13-9-24(10-14-26)35-30(37)8-6-5-7-28-18-20-42-43-28/h9-16,28,38H,5-8,17-20H2,1-4H3,(H,35,37)(H,36,39).

What are the key properties of N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?

N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 620.84 g/mol, XLogP of 8.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]phenoxy]phenyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 11039407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).