tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate

C34H55N5O9 — CID 166715058

IUPACtert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2c(NC(=O)CCCCCCN(CCOCCOCCOCCN)C(=O)OC(C)(C)C)cccc2C1=O
InChIInChI=1S/C34H55N5O9/c1-34(2,3)48-33(44)38(17-20-46-22-24-47-23-21-45-19-15-35)16-8-6-5-7-14-30(41)37-28-12-9-11-26-27(28)25-39(32(26)43)29(13-10-18-40)31(42)36-4/h9,11-12,18,29H,5-8,10,13-17,19-25,35H2,1-4H3,(H,36,42)(H,37,41)
InChIKeyBICSPNOJYNOKSG-UHFFFAOYSA-N
MW677.84 g/mol
LogP2.87
Rot. Bonds24

About tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate

tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate (PubChem CID 166715058) has the molecular formula C34H55N5O9 and a molecular weight of 677.84 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
PubChem CID166715058
Molecular FormulaC34H55N5O9
Molecular Weight677.84 g/mol
Exact Mass677.40
IUPAC Nametert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2c(NC(=O)CCCCCCN(CCOCCOCCOCCN)C(=O)OC(C)(C)C)cccc2C1=O
InChIInChI=1S/C34H55N5O9/c1-34(2,3)48-33(44)38(17-20-46-22-24-47-23-21-45-19-15-35)16-8-6-5-7-14-30(41)37-28-12-9-11-26-27(28)25-39(32(26)43)29(13-10-18-40)31(42)36-4/h9,11-12,18,29H,5-8,10,13-17,19-25,35H2,1-4H3,(H,36,42)(H,37,41)
InChIKeyBICSPNOJYNOKSG-UHFFFAOYSA-N
XLogP2.87
TPSA178.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate (CID 166715058) is tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate is CNC(=O)C(CCC=O)N1Cc2c(NC(=O)CCCCCCN(CCOCCOCCOCCN)C(=O)OC(C)(C)C)cccc2C1=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?
The InChIKey is BICSPNOJYNOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O9/c1-34(2,3)48-33(44)38(17-20-46-22-24-47-23-21-45-19-15-35)16-8-6-5-7-14-30(41)37-28-12-9-11-26-27(28)25-39(32(26)43)29(13-10-18-40)31(42)36-4/h9,11-12,18,29H,5-8,10,13-17,19-25,35H2,1-4H3,(H,36,42)(H,37,41).
What are the key properties of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate?
tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate has a molecular weight of 677.84 g/mol, XLogP of 2.87, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[7-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate is sourced from PubChem (CID 166715058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).