4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

C29H30N2O7 — CID 175360768

About 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid

4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (PubChem CID 175360768) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
• PubChem CID: 175360768
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
• SMILES: O=C(O)CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H30N2O7/c32-25(12-2-1-7-17-31-26(33)14-15-27(31)34)30-24(13-16-28(35)36)29(37)38-18-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,14-15,23-24H,1-2,7,12-13,16-18H2,(H,30,32)(H,35,36)
• InChIKey: KEAMRTIXEBUYIR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?

The IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (CID 175360768) is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid.

What is the SMILES notation for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?

The canonical SMILES for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is O=C(O)CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?

The InChIKey is KEAMRTIXEBUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c32-25(12-2-1-7-17-31-26(33)14-15-27(31)34)30-24(13-16-28(35)36)29(37)38-18-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,14-15,23-24H,1-2,7,12-13,16-18H2,(H,30,32)(H,35,36).

What are the key properties of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid?

4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid has a molecular weight of 518.57 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid is sourced from PubChem (CID 175360768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).