tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate

C20H32F6N4O6 — CID 12066940

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (PubChem CID 12066940) has the molecular formula C20H32F6N4O6 and a molecular weight of 538.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
• PubChem CID: 12066940
• Molecular Formula: C20H32F6N4O6
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.22
• IUPAC Name: tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H32F6N4O6/c1-17(2,3)35-15(33)29(9-7-27-13(31)19(21,22)23)11-12-30(16(34)36-18(4,5)6)10-8-28-14(32)20(24,25)26/h7-12H2,1-6H3,(H,27,31)(H,28,32)
• InChIKey: XGBCUCRRKXJGDK-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (CID 12066940) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?

The InChIKey is XGBCUCRRKXJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F6N4O6/c1-17(2,3)35-15(33)29(9-7-27-13(31)19(21,22)23)11-12-30(16(34)36-18(4,5)6)10-8-28-14(32)20(24,25)26/h7-12H2,1-6H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate has a molecular weight of 538.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 12066940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).