[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate

C29H35F3N4O7 — CID 170354111

About [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate

[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate (PubChem CID 170354111) has the molecular formula C29H35F3N4O7 and a molecular weight of 608.61 g/mol. Its IUPAC name is [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate
• PubChem CID: 170354111
• Molecular Formula: C29H35F3N4O7
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.25
• IUPAC Name: [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate
• SMILES: CNCCN(CCN(C)C(=O)OC(=O)C(F)(F)F)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H35F3N4O7/c1-33-12-14-36(16-15-35(2)28(40)43-26(38)29(30,31)32)25(37)11-17-41-18-13-34-27(39)42-19-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,24,33H,11-19H2,1-2H3,(H,34,39)
• InChIKey: PCDFMTFEYUKPLH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate (CID 170354111) is [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate is CNCCN(CCN(C)C(=O)OC(=O)C(F)(F)F)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate?

The InChIKey is PCDFMTFEYUKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O7/c1-33-12-14-36(16-15-35(2)28(40)43-26(38)29(30,31)32)25(37)11-17-41-18-13-34-27(39)42-19-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,24,33H,11-19H2,1-2H3,(H,34,39).

What are the key properties of [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate?

[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate has a molecular weight of 608.61 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylcarbamoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170354111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).