[6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate

C41H45N3O9 — CID 58481914

About [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate

[6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 58481914) has the molecular formula C41H45N3O9 and a molecular weight of 723.82 g/mol. Its IUPAC name is [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 58481914
• Molecular Formula: C41H45N3O9
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.32
• IUPAC Name: [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCCCCC(OC(=O)ON2C(=O)CCC2=O)C2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C41H45N3O9/c1-27(45)26-30(46)22-19-28-17-20-29(21-18-28)43-37(48)16-9-15-36(47)42-25-8-2-3-14-35(52-41(51)53-44-38(49)23-24-39(44)50)40-33-12-6-4-10-31(33)32-11-5-7-13-34(32)40/h4-7,10-13,17-18,20-21,35,40H,2-3,8-9,14-16,19,22-26H2,1H3,(H,42,47)(H,43,48)
• InChIKey: HWYXYDVBJLEAJZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 165.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate (CID 58481914) is [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate is CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCCCCC(OC(=O)ON2C(=O)CCC2=O)C2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is HWYXYDVBJLEAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O9/c1-27(45)26-30(46)22-19-28-17-20-29(21-18-28)43-37(48)16-9-15-36(47)42-25-8-2-3-14-35(52-41(51)53-44-38(49)23-24-39(44)50)40-33-12-6-4-10-31(33)32-11-5-7-13-34(32)40/h4-7,10-13,17-18,20-21,35,40H,2-3,8-9,14-16,19,22-26H2,1H3,(H,42,47)(H,43,48).

What are the key properties of [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate?

[6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 723.82 g/mol, XLogP of 6.35, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]-1-(9H-fluoren-9-yl)hexyl] (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 58481914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).