tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate

C22H36F6N4O6 — CID 11215196

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)C(F)(F)F)CCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36F6N4O6/c1-19(2,3)37-17(35)31(11-7-9-29-15(33)21(23,24)25)13-14-32(18(36)38-20(4,5)6)12-8-10-30-16(34)22(26,27)28/h7-14H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyHGSCCMWRUHDXIY-UHFFFAOYSA-N
MW566.54 g/mol
LogP3.60
Rot. Bonds11

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate (PubChem CID 11215196) has the molecular formula C22H36F6N4O6 and a molecular weight of 566.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
PubChem CID11215196
Molecular FormulaC22H36F6N4O6
Molecular Weight566.54 g/mol
Exact Mass566.25
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)C(F)(F)F)CCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36F6N4O6/c1-19(2,3)37-17(35)31(11-7-9-29-15(33)21(23,24)25)13-14-32(18(36)38-20(4,5)6)12-8-10-30-16(34)22(26,27)28/h7-14H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyHGSCCMWRUHDXIY-UHFFFAOYSA-N
XLogP3.60
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate (CID 11215196) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNC(=O)C(F)(F)F)CCN(CCCNC(=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-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The InChIKey is HGSCCMWRUHDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F6N4O6/c1-19(2,3)37-17(35)31(11-7-9-29-15(33)21(23,24)25)13-14-32(18(36)38-20(4,5)6)12-8-10-30-16(34)22(26,27)28/h7-14H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate has a molecular weight of 566.54 g/mol, XLogP of 3.60, 11 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-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]ethyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate is sourced from PubChem (CID 11215196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).