9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate

C29H40N4O6 — CID 158622214

About 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate

9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate (PubChem CID 158622214) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate
• PubChem CID: 158622214
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate
• SMILES: C/N=C(\N)NCCCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCO
• InChI: InChI=1S/C29H40N4O6/c1-31-29(30)33-12-6-7-21(28(36)32-13-15-37-17-18-38-16-14-34)19-27(35)39-20-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,21,26,34H,6-7,12-20H2,1H3,(H,32,36)(H3,30,31,33)
• InChIKey: WJJJPDVHVWVNLV-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 144.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate (CID 158622214) is 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate is C/N=C(\N)NCCCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCO.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate?

The InChIKey is WJJJPDVHVWVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-31-29(30)33-12-6-7-21(28(36)32-13-15-37-17-18-38-16-14-34)19-27(35)39-20-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,21,26,34H,6-7,12-20H2,1H3,(H,32,36)(H3,30,31,33).

What are the key properties of 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate?

9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate has a molecular weight of 540.66 g/mol, XLogP of 1.80, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate is sourced from PubChem (CID 158622214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).