2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride

C28H35ClN4O6 — CID 67138172

IUPAC2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride
SMILESCl.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(N(CC(=O)O)C(C)=O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O6.ClH/c1-7-38-24-11-18-13-31(26(29)19(18)12-20(24)27(37)30-6)14-23(34)17-8-9-22(21(10-17)28(3,4)5)32(16(2)33)15-25(35)36;/h8-12,29H,7,13-15H2,1-6H3,(H,30,37)(H,35,36);1H/b29-26-;
InChIKeyJEVNMYBPDOXPBB-DJUUNRNFSA-N
MW559.06 g/mol
LogP3.63
Rot. Bonds9

About 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride

2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride (PubChem CID 67138172) has the molecular formula C28H35ClN4O6 and a molecular weight of 559.06 g/mol. Its IUPAC name is 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride
PubChem CID67138172
Molecular FormulaC28H35ClN4O6
Molecular Weight559.06 g/mol
Exact Mass558.22
IUPAC Name2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride
SMILESCl.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(N(CC(=O)O)C(C)=O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O6.ClH/c1-7-38-24-11-18-13-31(26(29)19(18)12-20(24)27(37)30-6)14-23(34)17-8-9-22(21(10-17)28(3,4)5)32(16(2)33)15-25(35)36;/h8-12,29H,7,13-15H2,1-6H3,(H,30,37)(H,35,36);1H/b29-26-;
InChIKeyJEVNMYBPDOXPBB-DJUUNRNFSA-N
XLogP3.63
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
CID 67139590
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-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
2-[2-[3-tert-butyl-4-(propylcarbamoyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 150073407
6-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pyridine-3-carboxylic acid
CID 67136713
2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
CID 67136954
2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136951
2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136752
methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
CID 67138457
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972
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
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138695

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride?
The IUPAC name of 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride (CID 67138172) is 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride?
The canonical SMILES for 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride is Cl.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(N(CC(=O)O)C(C)=O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride?
The InChIKey is JEVNMYBPDOXPBB-DJUUNRNFSA-N. The full InChI is InChI=1S/C28H34N4O6.ClH/c1-7-38-24-11-18-13-31(26(29)19(18)12-20(24)27(37)30-6)14-23(34)17-8-9-22(21(10-17)28(3,4)5)32(16(2)33)15-25(35)36;/h8-12,29H,7,13-15H2,1-6H3,(H,30,37)(H,35,36);1H/b29-26-;.
What are the key properties of 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride?
2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride has a molecular weight of 559.06 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride is sourced from PubChem (CID 67138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).