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

C27H45F6N5O8 — CID 12066942

IUPACtert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45F6N5O8/c1-23(2,3)44-20(41)36(12-10-34-18(39)26(28,29)30)14-16-38(22(43)46-25(7,8)9)17-15-37(21(42)45-24(4,5)6)13-11-35-19(40)27(31,32)33/h10-17H2,1-9H3,(H,34,39)(H,35,40)
InChIKeyOWYRKMAIWHTSFC-UHFFFAOYSA-N
MW681.67 g/mol
LogP4.05
Rot. Bonds12

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

tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate (PubChem CID 12066942) has the molecular formula C27H45F6N5O8 and a molecular weight of 681.67 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
PubChem CID12066942
Molecular FormulaC27H45F6N5O8
Molecular Weight681.67 g/mol
Exact Mass681.32
IUPAC Nametert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H45F6N5O8/c1-23(2,3)44-20(41)36(12-10-34-18(39)26(28,29)30)14-16-38(22(43)46-25(7,8)9)17-15-37(21(42)45-24(4,5)6)13-11-35-19(40)27(31,32)33/h10-17H2,1-9H3,(H,34,39)(H,35,40)
InChIKeyOWYRKMAIWHTSFC-UHFFFAOYSA-N
XLogP4.05
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

N1,N12-Bis(trifluoroacetyl)-N4,N8-bis(t-butoxycarbonyl)spermine
CID 389641
Di-tert-butylethane-1,2-diylbis(2-(2,2,2-trifluoroacetamido)ethylcarbamate
CID 12066940
Tri-tert-Butyl 1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate
CID 10885210
Di-tert-butylpropane-1,3-diylbis(2-(2,2,2-trifluoroacetamido)-ethylcarbamate
CID 12066941
tert-butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
CID 389614
Di-tert-butyl 1,4,7,10-tetraazacyclododecane-1,7-dicarboxylate
CID 11974411
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,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate (CID 12066942) is tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate?
The InChIKey is OWYRKMAIWHTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F6N5O8/c1-23(2,3)44-20(41)36(12-10-34-18(39)26(28,29)30)14-16-38(22(43)46-25(7,8)9)17-15-37(21(42)45-24(4,5)6)13-11-35-19(40)27(31,32)33/h10-17H2,1-9H3,(H,34,39)(H,35,40).
What are the key properties of tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate?
tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate has a molecular weight of 681.67 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 12066942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).