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

C31H40N4O6 — CID 69460750

IUPAC2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NCC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O6/c1-6-33-30(39)22-15-21-20(14-26(22)40-7-2)16-35(29(21)32)17-25(36)19-12-23(31(3,4)5)28(41-18-27(37)38)24(13-19)34-10-8-9-11-34/h12-15,32H,6-11,16-18H2,1-5H3,(H,33,39)(H,37,38)/b32-29-
InChIKeyZWMDRWFVUFTLQD-OVXWJCGASA-N
MW564.68 g/mol
LogP4.22
Rot. Bonds11

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

2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (PubChem CID 69460750) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
PubChem CID69460750
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NCC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O6/c1-6-33-30(39)22-15-21-20(14-26(22)40-7-2)16-35(29(21)32)17-25(36)19-12-23(31(3,4)5)28(41-18-27(37)38)24(13-19)34-10-8-9-11-34/h12-15,32H,6-11,16-18H2,1-5H3,(H,33,39)(H,37,38)/b32-29-
InChIKeyZWMDRWFVUFTLQD-OVXWJCGASA-N
XLogP4.22
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.22
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-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (CID 69460750) is 2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-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-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is [H]/N=C1/c2cc(C(=O)NCC)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-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The InChIKey is ZWMDRWFVUFTLQD-OVXWJCGASA-N. The full InChI is InChI=1S/C31H40N4O6/c1-6-33-30(39)22-15-21-20(14-26(22)40-7-2)16-35(29(21)32)17-25(36)19-12-23(31(3,4)5)28(41-18-27(37)38)24(13-19)34-10-8-9-11-34/h12-15,32H,6-11,16-18H2,1-5H3,(H,33,39)(H,37,38)/b32-29-.
What are the key properties of 2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
2-[2-tert-butyl-4-[2-[6-ethoxy-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid has a molecular weight of 564.68 g/mol, XLogP of 4.22, 11 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-5-(ethylcarbamoyl)-3-imino-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is sourced from PubChem (CID 69460750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).