[(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate

C27H43N3O6 — CID 178037162

About [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate (PubChem CID 178037162) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate
• PubChem CID: 178037162
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate
• SMILES: CC(C)(CCOC(C)(C)CCNC(=O)OC1CC/C=C\CCC1)CNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C27H43N3O6/c1-26(2,20-29-22(31)14-18-30-23(32)12-13-24(30)33)16-19-35-27(3,4)15-17-28-25(34)36-21-10-8-6-5-7-9-11-21/h5-6,12-13,21H,7-11,14-20H2,1-4H3,(H,28,34)(H,29,31)/b6-5-
• InChIKey: HITSBZLDQBCDAG-WAYWQWQTSA-N
• XLogP: 3.63
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate (CID 178037162) is [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate is CC(C)(CCOC(C)(C)CCNC(=O)OC1CC/C=C\CCC1)CNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate?

The InChIKey is HITSBZLDQBCDAG-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-26(2,20-29-22(31)14-18-30-23(32)12-13-24(30)33)16-19-35-27(3,4)15-17-28-25(34)36-21-10-8-6-5-7-9-11-21/h5-6,12-13,21H,7-11,14-20H2,1-4H3,(H,28,34)(H,29,31)/b6-5-.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate?

[(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate is sourced from PubChem (CID 178037162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).