2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid

C30H38N4O6 — CID 67136820

IUPAC2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H38N4O6/c1-6-39-25-13-19-15-34(28(31)20(19)14-21(25)29(38)32-5)16-24(35)18-11-22(30(2,3)4)27(40-17-26(36)37)23(12-18)33-9-7-8-10-33/h11-14,31H,6-10,15-17H2,1-5H3,(H,32,38)(H,36,37)/b31-28-
InChIKeyITJKASOQIHEXFC-PNOGMODKSA-N
MW550.66 g/mol
LogP3.83
Rot. Bonds10

About 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid

2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (PubChem CID 67136820) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
PubChem CID67136820
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H38N4O6/c1-6-39-25-13-19-15-34(28(31)20(19)14-21(25)29(38)32-5)16-24(35)18-11-22(30(2,3)4)27(40-17-26(36)37)23(12-18)33-9-7-8-10-33/h11-14,31H,6-10,15-17H2,1-5H3,(H,32,38)(H,36,37)/b31-28-
InChIKeyITJKASOQIHEXFC-PNOGMODKSA-N
XLogP3.83
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (CID 67136820) is 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The InChIKey is ITJKASOQIHEXFC-PNOGMODKSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-6-39-25-13-19-15-34(28(31)20(19)14-21(25)29(38)32-5)16-24(35)18-11-22(30(2,3)4)27(40-17-26(36)37)23(12-18)33-9-7-8-10-33/h11-14,31H,6-10,15-17H2,1-5H3,(H,32,38)(H,36,37)/b31-28-.
What are the key properties of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid has a molecular weight of 550.66 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is sourced from PubChem (CID 67136820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).