tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate

C22H39F6N5O4 — CID 87221235

About tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate

tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate (PubChem CID 87221235) has the molecular formula C22H39F6N5O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate
• PubChem CID: 87221235
• Molecular Formula: C22H39F6N5O4
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.29
• IUPAC Name: tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCNCCCNC(=O)C(F)(F)F)CCCNCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C22H39F6N5O4/c1-20(2,3)37-19(36)33(16-8-12-30-11-7-14-32-18(35)22(26,27)28)15-5-4-9-29-10-6-13-31-17(34)21(23,24)25/h29-30H,4-16H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: MMFXVFRREBVCNO-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate (CID 87221235) is tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCCNCCCNC(=O)C(F)(F)F)CCCNCCCNC(=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate?

The InChIKey is MMFXVFRREBVCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F6N5O4/c1-20(2,3)37-19(36)33(16-8-12-30-11-7-14-32-18(35)22(26,27)28)15-5-4-9-29-10-6-13-31-17(34)21(23,24)25/h29-30H,4-16H2,1-3H3,(H,31,34)(H,32,35).

What are the key properties of tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate?

tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate has a molecular weight of 551.57 g/mol, XLogP of 2.71, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate is sourced from PubChem (CID 87221235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).