[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

C34H47N3O8 — CID 158611481

About [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (PubChem CID 158611481) has the molecular formula C34H47N3O8 and a molecular weight of 626.77 g/mol. Its IUPAC name is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.

Molecular Properties

• Compound Name: [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
• PubChem CID: 158611481
• Molecular Formula: C34H47N3O8
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.34
• IUPAC Name: [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
• SMILES: [2H]NC(=O)OCC1c2cc(NC(=O)CCCC(=O)NCCOCCCC)ccc2-c2ccc(C(=O)CCCOCCCCO)cc21
• InChI: InChI=1S/C34H47N3O8/c1-2-3-17-44-20-15-36-32(40)9-6-10-33(41)37-25-12-14-27-26-13-11-24(31(39)8-7-19-43-18-5-4-16-38)21-28(26)30(29(27)22-25)23-45-34(35)42/h11-14,21-22,30,38H,2-10,15-20,23H2,1H3,(H2,35,42)(H,36,40)(H,37,41)/i/hD
• InChIKey: ZETCGDYGCRAVRP-DYCDLGHISA-N
• XLogP: 4.69
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (CID 158611481) is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.

What is the SMILES notation for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The canonical SMILES for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is [2H]NC(=O)OCC1c2cc(NC(=O)CCCC(=O)NCCOCCCC)ccc2-c2ccc(C(=O)CCCOCCCCO)cc21.

What is the InChIKey of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

The InChIKey is ZETCGDYGCRAVRP-DYCDLGHISA-N. The full InChI is InChI=1S/C34H47N3O8/c1-2-3-17-44-20-15-36-32(40)9-6-10-33(41)37-25-12-14-27-26-13-11-24(31(39)8-7-19-43-18-5-4-16-38)21-28(26)30(29(27)22-25)23-45-34(35)42/h11-14,21-22,30,38H,2-10,15-20,23H2,1H3,(H2,35,42)(H,36,40)(H,37,41)/i/hD.

What are the key properties of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?

[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate has a molecular weight of 626.77 g/mol, XLogP of 4.69, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is sourced from PubChem (CID 158611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).