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

C30H40N4O6 — CID 67136954

IUPAC2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(CC)CC)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H40N4O6/c1-8-33(9-2)23-12-18(11-22(30(4,5)6)27(23)40-17-26(36)37)24(35)16-34-15-19-13-25(39-10-3)21(29(38)32-7)14-20(19)28(34)31/h11-14,31H,8-10,15-17H2,1-7H3,(H,32,38)(H,36,37)/b31-28-
InChIKeyXSTBYSBEUHKWPW-PNOGMODKSA-N
MW552.67 g/mol
LogP4.08
Rot. Bonds12

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

2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (PubChem CID 67136954) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
PubChem CID67136954
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(CC)CC)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H40N4O6/c1-8-33(9-2)23-12-18(11-22(30(4,5)6)27(23)40-17-26(36)37)24(35)16-34-15-19-13-25(39-10-3)21(29(38)32-7)14-20(19)28(34)31/h11-14,31H,8-10,15-17H2,1-7H3,(H,32,38)(H,36,37)/b31-28-
InChIKeyXSTBYSBEUHKWPW-PNOGMODKSA-N
XLogP4.08
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide
CID 69459895
4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid
CID 67139314
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
CID 67139447
3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-propan-2-yloxybenzoic acid;hydrobromide
CID 67138463
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide
CID 67139339
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972
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
2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25100655
2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67137059

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (CID 67136954) is 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(CC)CC)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The InChIKey is XSTBYSBEUHKWPW-PNOGMODKSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-8-33(9-2)23-12-18(11-22(30(4,5)6)27(23)40-17-26(36)37)24(35)16-34-15-19-13-25(39-10-3)21(29(38)32-7)14-20(19)28(34)31/h11-14,31H,8-10,15-17H2,1-7H3,(H,32,38)(H,36,37)/b31-28-.
What are the key properties of 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid has a molecular weight of 552.67 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67136954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).