ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid

C35H45F3N4O8 — CID 158706689

IUPACethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44N4O6.C2HF3O2/c1-8-41-28-15-22-17-36(31(34)23(22)16-24(28)32(40)35-7)18-27(38)21-13-25(33(4,5)6)30(43-19-29(39)42-9-2)26(14-21)37-12-10-11-20(37)3;3-2(4,5)1(6)7/h13-16,20,34H,8-12,17-19H2,1-7H3,(H,35,40);(H,6,7)/b34-31-;
InChIKeyIIEUTSRTCGPFFN-SSKLNZFYSA-N
MW706.76 g/mol
LogP5.33
Rot. Bonds11

About ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid (PubChem CID 158706689) has the molecular formula C35H45F3N4O8 and a molecular weight of 706.76 g/mol. Its IUPAC name is ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid
PubChem CID158706689
Molecular FormulaC35H45F3N4O8
Molecular Weight706.76 g/mol
Exact Mass706.32
IUPAC Nameethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OCC(=O)OCC)c(C(C)(C)C)c1
InChIInChI=1S/C33H44N4O6.C2HF3O2/c1-8-41-28-15-22-17-36(31(34)23(22)16-24(28)32(40)35-7)18-27(38)21-13-25(33(4,5)6)30(43-19-29(39)42-9-2)26(14-21)37-12-10-11-20(37)3;3-2(4,5)1(6)7/h13-16,20,34H,8-12,17-19H2,1-7H3,(H,35,40);(H,6,7)/b34-31-;
InChIKeyIIEUTSRTCGPFFN-SSKLNZFYSA-N
XLogP5.33
TPSA158.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid (CID 158706689) is ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OCC(=O)OCC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is IIEUTSRTCGPFFN-SSKLNZFYSA-N. The full InChI is InChI=1S/C33H44N4O6.C2HF3O2/c1-8-41-28-15-22-17-36(31(34)23(22)16-24(28)32(40)35-7)18-27(38)21-13-25(33(4,5)6)30(43-19-29(39)42-9-2)26(14-21)37-12-10-11-20(37)3;3-2(4,5)1(6)7/h13-16,20,34H,8-12,17-19H2,1-7H3,(H,35,40);(H,6,7)/b34-31-;.
What are the key properties of ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 706.76 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158706689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).