tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate

C38H56N4O9 — CID 170354186

About tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate

tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 170354186) has the molecular formula C38H56N4O9 and a molecular weight of 712.88 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 170354186
• Molecular Formula: C38H56N4O9
• Molecular Weight: 712.88 g/mol
• Exact Mass: 712.40
• IUPAC Name: tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: CNCCN(CCN(C)C(=O)CCOCCOCCC(=O)OC(C)(C)C)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H56N4O9/c1-38(2,3)51-36(45)16-24-49-27-26-48-22-14-34(43)41(5)20-21-42(19-17-39-4)35(44)15-23-47-25-18-40-37(46)50-28-33-31-12-8-6-10-29(31)30-11-7-9-13-32(30)33/h6-13,33,39H,14-28H2,1-5H3,(H,40,46)
• InChIKey: CAQAAFAMXTWZDG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.88
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate (CID 170354186) is tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate is CNCCN(CCN(C)C(=O)CCOCCOCCC(=O)OC(C)(C)C)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is CAQAAFAMXTWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O9/c1-38(2,3)51-36(45)16-24-49-27-26-48-22-14-34(43)41(5)20-21-42(19-17-39-4)35(44)15-23-47-25-18-40-37(46)50-28-33-31-12-8-6-10-29(31)30-11-7-9-13-32(30)33/h6-13,33,39H,14-28H2,1-5H3,(H,40,46).

What are the key properties of tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate?

tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 712.88 g/mol, XLogP of 3.59, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-(methylamino)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 170354186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).