3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid

C34H45N3O11 — CID 170597078

About 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 170597078) has the molecular formula C34H45N3O11 and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 170597078
• Molecular Formula: C34H45N3O11
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.31
• IUPAC Name: 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CN(CCOCCOCCOCCC(=O)O)C(=O)CN(CC=O)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H45N3O11/c1-36(14-19-46-21-23-47-22-20-45-17-11-33(41)42)32(40)24-37(13-15-38)31(39)10-16-44-18-12-35-34(43)48-25-30-28-8-4-2-6-26(28)27-7-3-5-9-29(27)30/h2-9,15,30H,10-14,16-25H2,1H3,(H,35,43)(H,41,42)
• InChIKey: OXGSAJDHLDESSF-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 170597078) is 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is CN(CCOCCOCCOCCC(=O)O)C(=O)CN(CC=O)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is OXGSAJDHLDESSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O11/c1-36(14-19-46-21-23-47-22-20-45-17-11-33(41)42)32(40)24-37(13-15-38)31(39)10-16-44-18-12-35-34(43)48-25-30-28-8-4-2-6-26(28)27-7-3-5-9-29(27)30/h2-9,15,30H,10-14,16-25H2,1H3,(H,35,43)(H,41,42).

What are the key properties of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 671.74 g/mol, XLogP of 1.94, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170597078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).