cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide

C24H33N5O8 — CID 158153023

About cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide

cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide (PubChem CID 158153023) has the molecular formula C24H33N5O8 and a molecular weight of 519.56 g/mol. Its IUPAC name is cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide.

Molecular Properties

• Compound Name: cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
• PubChem CID: 158153023
• Molecular Formula: C24H33N5O8
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
• SMILES: CC(=O)NCCCCC(NC(C)=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.O=C1C=CC(=O)C1
• InChI: InChI=1S/C19H29N5O6.C5H4O2/c1-13(25)20-9-4-3-5-15(23-14(2)26)19(30)22-11-10-21-16(27)8-12-24-17(28)6-7-18(24)29;6-4-1-2-5(7)3-4/h6-7,15H,3-5,8-12H2,1-2H3,(H,20,25)(H,21,27)(H,22,30)(H,23,26);1-2H,3H2
• InChIKey: FVISOWRZKVUFHT-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 187.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?

The IUPAC name of cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide (CID 158153023) is cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide.

What is the SMILES notation for cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?

The canonical SMILES for cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide is CC(=O)NCCCCC(NC(C)=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.O=C1C=CC(=O)C1.

What is the InChIKey of cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?

The InChIKey is FVISOWRZKVUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O6.C5H4O2/c1-13(25)20-9-4-3-5-15(23-14(2)26)19(30)22-11-10-21-16(27)8-12-24-17(28)6-7-18(24)29;6-4-1-2-5(7)3-4/h6-7,15H,3-5,8-12H2,1-2H3,(H,20,25)(H,21,27)(H,22,30)(H,23,26);1-2H,3H2.

What are the key properties of cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide?

cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide has a molecular weight of 519.56 g/mol, XLogP of -1.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide is sourced from PubChem (CID 158153023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).