[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate

C34H42N2O9S2 — CID 89181254

About [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate (PubChem CID 89181254) has the molecular formula C34H42N2O9S2 and a molecular weight of 686.85 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate
• PubChem CID: 89181254
• Molecular Formula: C34H42N2O9S2
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.23
• IUPAC Name: [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)NCCOCCNC(=O)CCCC[C@@H]3CCSS3)c(OC)c2)ccc1O
• InChI: InChI=1S/C34H42N2O9S2/c1-42-31-21-24(9-13-29(31)39)7-11-26(37)23-27(38)12-8-25-10-14-30(32(22-25)43-2)45-34(41)36-17-19-44-18-16-35-33(40)6-4-3-5-28-15-20-46-47-28/h7-14,21-22,28,39H,3-6,15-20,23H2,1-2H3,(H,35,40)(H,36,41)/b11-7+,12-8+/t28-/m1/s1
• InChIKey: NVGLNJXJLUZEDG-DMBGDEDLSA-N
• XLogP: 5.60
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate?

The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate (CID 89181254) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate.

What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate?

The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)NCCOCCNC(=O)CCCC[C@@H]3CCSS3)c(OC)c2)ccc1O.

What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate?

The InChIKey is NVGLNJXJLUZEDG-DMBGDEDLSA-N. The full InChI is InChI=1S/C34H42N2O9S2/c1-42-31-21-24(9-13-29(31)39)7-11-26(37)23-27(38)12-8-25-10-14-30(32(22-25)43-2)45-34(41)36-17-19-44-18-16-35-33(40)6-4-3-5-28-15-20-46-47-28/h7-14,21-22,28,39H,3-6,15-20,23H2,1-2H3,(H,35,40)(H,36,41)/b11-7+,12-8+/t28-/m1/s1.

What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate?

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 5.60, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 89181254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).