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

C21H34F6N4O6 — CID 12066941

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C21H34F6N4O6/c1-18(2,3)36-16(34)30(12-8-28-14(32)20(22,23)24)10-7-11-31(17(35)37-19(4,5)6)13-9-29-15(33)21(25,26)27/h7-13H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyFQICKRLWFXXDPR-UHFFFAOYSA-N
MW552.51 g/mol
LogP3.21
Rot. Bonds10

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

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (PubChem CID 12066941) has the molecular formula C21H34F6N4O6 and a molecular weight of 552.51 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
PubChem CID12066941
Molecular FormulaC21H34F6N4O6
Molecular Weight552.51 g/mol
Exact Mass552.24
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C21H34F6N4O6/c1-18(2,3)36-16(34)30(12-8-28-14(32)20(22,23)24)10-7-11-31(17(35)37-19(4,5)6)13-9-29-15(33)21(25,26)27/h7-13H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyFQICKRLWFXXDPR-UHFFFAOYSA-N
XLogP3.21
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1,4,8-Tri-Boc-1,4,8,11-tetraazacyclotetradecane
CID 10940041
N1,N12-Bis(trifluoroacetyl)-N4,N8-bis(t-butoxycarbonyl)spermine
CID 389641
tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 11234632
Di-tert-butylethane-1,2-diylbis(2-(2,2,2-trifluoroacetamido)ethylcarbamate
CID 12066940
tert-butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
CID 389614
tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
CID 12066942
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide
CID 10210324
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
Methyl-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-carbamic acid tert-butyl ester
CID 10635722
tert-Butyl bis(2-(2,2,2-trifluoroacetamido)ethyl)carbamate
CID 12066939
Tert-butyl (4-((tert-butoxycarbonyl)(3-(2,2,2-trifluoroacetamido)propyl)amino)butyl)(3-((tert-butoxycarbonyl)amino)propyl)carbamate
CID 15385377
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]propyl]-bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 21021005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (CID 12066941) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The InChIKey is FQICKRLWFXXDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F6N4O6/c1-18(2,3)36-16(34)30(12-8-28-14(32)20(22,23)24)10-7-11-31(17(35)37-19(4,5)6)13-9-29-15(33)21(25,26)27/h7-13H2,1-6H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate has a molecular weight of 552.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 12066941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).