[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate

C33H40N4O8 — CID 90723199

About [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate

[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate (PubChem CID 90723199) has the molecular formula C33H40N4O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate.

Molecular Properties

• Compound Name: [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
• PubChem CID: 90723199
• Molecular Formula: C33H40N4O8
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.28
• IUPAC Name: [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
• SMILES: CCCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)On1c(O)ccc1O)c1cccc(C(=O)NCCCC)c1-2
• InChI: InChI=1S/C33H40N4O8/c1-3-5-17-34-27(38)11-8-12-28(39)36-21-13-14-23-25(19-21)26(20-44-33(43)45-37-29(40)15-16-30(37)41)22-9-7-10-24(31(22)23)32(42)35-18-6-4-2/h7,9-10,13-16,19,26,40-41H,3-6,8,11-12,17-18,20H2,1-2H3,(H,34,38)(H,35,42)(H,36,39)
• InChIKey: FZVUSSZYPRTPRB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 168.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate?

The IUPAC name of [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate (CID 90723199) is [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate.

What is the SMILES notation for [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate?

The canonical SMILES for [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate is CCCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)On1c(O)ccc1O)c1cccc(C(=O)NCCCC)c1-2.

What is the InChIKey of [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate?

The InChIKey is FZVUSSZYPRTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8/c1-3-5-17-34-27(38)11-8-12-28(39)36-21-13-14-23-25(19-21)26(20-44-33(43)45-37-29(40)15-16-30(37)41)22-9-7-10-24(31(22)23)32(42)35-18-6-4-2/h7,9-10,13-16,19,26,40-41H,3-6,8,11-12,17-18,20H2,1-2H3,(H,34,38)(H,35,42)(H,36,39).

What are the key properties of [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate?

[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate has a molecular weight of 620.70 g/mol, XLogP of 4.83, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate is sourced from PubChem (CID 90723199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).