tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide

C61H71F3N8O15 — CID 158385454

IUPACtert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)OC(=O)NCCCCCCCCNC(=O)COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C32H40N4O8.C29H31F3N4O7/c1-32(2,3)44-31(42)34-16-9-7-5-4-6-8-15-33-26(38)19-43-21-17-20-11-10-12-22-27(20)23(18-21)30(41)36(29(22)40)24-13-14-25(37)35-28(24)39;30-29(31,32)28(42)34-13-6-4-2-1-3-5-12-33-23(38)16-43-18-14-17-8-7-9-19-24(17)20(15-18)27(41)36(26(19)40)21-10-11-22(37)35-25(21)39/h10-12,17-18,24H,4-9,13-16,19H2,1-3H3,(H,33,38)(H,34,42)(H,35,37,39);7-9,14-15,21H,1-6,10-13,16H2,(H,33,38)(H,34,42)(H,35,37,39)
InChIKeyGWHTXTGEADZZBL-UHFFFAOYSA-N
MW1213.27 g/mol
LogP6.36
Rot. Bonds26

About tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide

tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide (PubChem CID 158385454) has the molecular formula C61H71F3N8O15 and a molecular weight of 1213.27 g/mol. Its IUPAC name is tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nametert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide
PubChem CID158385454
Molecular FormulaC61H71F3N8O15
Molecular Weight1213.27 g/mol
Exact Mass1212.50
IUPAC Nametert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)OC(=O)NCCCCCCCCNC(=O)COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C32H40N4O8.C29H31F3N4O7/c1-32(2,3)44-31(42)34-16-9-7-5-4-6-8-15-33-26(38)19-43-21-17-20-11-10-12-22-27(20)23(18-21)30(41)36(29(22)40)24-13-14-25(37)35-28(24)39;30-29(31,32)28(42)34-13-6-4-2-1-3-5-12-33-23(38)16-43-18-14-17-8-7-9-19-24(17)20(15-18)27(41)36(26(19)40)21-10-11-22(37)35-25(21)39/h10-12,17-18,24H,4-9,13-16,19H2,1-3H3,(H,33,38)(H,34,42)(H,35,37,39);7-9,14-15,21H,1-6,10-13,16H2,(H,33,38)(H,34,42)(H,35,37,39)
InChIKeyGWHTXTGEADZZBL-UHFFFAOYSA-N
XLogP6.36
TPSA311.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.27
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide?
The IUPAC name of tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide (CID 158385454) is tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide is CC(C)(C)OC(=O)NCCCCCCCCNC(=O)COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(COc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide?
The InChIKey is GWHTXTGEADZZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O8.C29H31F3N4O7/c1-32(2,3)44-31(42)34-16-9-7-5-4-6-8-15-33-26(38)19-43-21-17-20-11-10-12-22-27(20)23(18-21)30(41)36(29(22)40)24-13-14-25(37)35-28(24)39;30-29(31,32)28(42)34-13-6-4-2-1-3-5-12-33-23(38)16-43-18-14-17-8-7-9-19-24(17)20(15-18)27(41)36(26(19)40)21-10-11-22(37)35-25(21)39/h10-12,17-18,24H,4-9,13-16,19H2,1-3H3,(H,33,38)(H,34,42)(H,35,37,39);7-9,14-15,21H,1-6,10-13,16H2,(H,33,38)(H,34,42)(H,35,37,39).
What are the key properties of tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide?
tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide has a molecular weight of 1213.27 g/mol, XLogP of 6.36, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]carbamate;N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetyl]amino]octyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158385454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).