2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid

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

2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid (PubChem CID 67137362) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name	2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid
PubChem CID	67137362
Molecular Formula	C33H44N4O6
Molecular Weight	592.74 g/mol
Exact Mass	592.33
IUPAC Name	2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid
SMILES	[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OC(CC)C(=O)O)c(C(C)(C)C)c1
InChI	InChI=1S/C33H44N4O6/c1-8-27(32(40)41)43-29-24(33(4,5)6)13-20(14-25(29)37-12-10-11-19(37)3)26(38)18-36-17-21-15-28(42-9-2)23(31(39)35-7)16-22(21)30(36)34/h13-16,19,27,34H,8-12,17-18H2,1-7H3,(H,35,39)(H,40,41)/b34-30-
InChIKey	UWIWQFVTPMASPU-BVNFUTIRSA-N
XLogP	5.00
TPSA	132.26 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid (CID 67137362) is 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic 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-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2C)c(OC(CC)C(=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-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid?

The InChIKey is UWIWQFVTPMASPU-BVNFUTIRSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-8-27(32(40)41)43-29-24(33(4,5)6)13-20(14-25(29)37-12-10-11-19(37)3)26(38)18-36-17-21-15-28(42-9-2)23(31(39)35-7)16-22(21)30(36)34/h13-16,19,27,34H,8-12,17-18H2,1-7H3,(H,35,39)(H,40,41)/b34-30-.

What are the key properties of 2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid?

2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid has a molecular weight of 592.74 g/mol, XLogP of 5.00, 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-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(2-methylpyrrolidin-1-yl)phenoxy]butanoic acid is sourced from PubChem (CID 67137362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).