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

C37H62F12N8O8+2 — CID 21021005

IUPAC2-[(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
SMILESCC(C)(C)OC(=O)NCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H60F12N8O8/c1-32(2,3)64-30(62)54-16-24-56(18-7-12-50-26(58)34(38,39)40,19-8-13-51-27(59)35(41,42)43)22-11-23-57(20-9-14-52-28(60)36(44,45)46,21-10-15-53-29(61)37(47,48)49)25-17-55-31(63)65-33(4,5)6/h7-25H2,1-6H3,(H4-2,50,51,52,53,54,55,58,59,60,61,62,63)/p+2
InChIKeyAWAUJTCBSMYILJ-UHFFFAOYSA-P
MW974.93 g/mol
LogP4.33
Rot. Bonds26

About 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

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 (PubChem CID 21021005) has the molecular formula C37H62F12N8O8+2 and a molecular weight of 974.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID21021005
Molecular FormulaC37H62F12N8O8+2
Molecular Weight974.93 g/mol
Exact Mass974.45
IUPAC Name2-[(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
SMILESCC(C)(C)OC(=O)NCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C37H60F12N8O8/c1-32(2,3)64-30(62)54-16-24-56(18-7-12-50-26(58)34(38,39)40,19-8-13-51-27(59)35(41,42)43)22-11-23-57(20-9-14-52-28(60)36(44,45)46,21-10-15-53-29(61)37(47,48)49)25-17-55-31(63)65-33(4,5)6/h7-25H2,1-6H3,(H4-2,50,51,52,53,54,55,58,59,60,61,62,63)/p+2
InChIKeyAWAUJTCBSMYILJ-UHFFFAOYSA-P
XLogP4.33
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.93
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11158304
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
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
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
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
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
CID 57549962
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]carbamate
CID 57549973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCC[N+](CCCNC(=O)C(F)(F)F)(CCCNC(=O)C(F)(F)F)CCNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AWAUJTCBSMYILJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H60F12N8O8/c1-32(2,3)64-30(62)54-16-24-56(18-7-12-50-26(58)34(38,39)40,19-8-13-51-27(59)35(41,42)43)22-11-23-57(20-9-14-52-28(60)36(44,45)46,21-10-15-53-29(61)37(47,48)49)25-17-55-31(63)65-33(4,5)6/h7-25H2,1-6H3,(H4-2,50,51,52,53,54,55,58,59,60,61,62,63)/p+2.
What are the key properties of 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?
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 has a molecular weight of 974.93 g/mol, XLogP of 4.33, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21021005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).