2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C27H35BrN4O5 — CID 67136951

IUPAC2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5.BrH/c1-6-35-23-12-17-14-31(25(29)18(17)13-19(23)26(34)30-5)15-21(32)16-7-8-22(36-10-9-24(28)33)20(11-16)27(2,3)4;/h7-8,11-13,29H,6,9-10,14-15H2,1-5H3,(H2,28,33)(H,30,34);1H/b29-25-;
InChIKeyWKUVRHZESVSPNQ-PKPTZPFZSA-N
MW575.50 g/mol
LogP3.60
Rot. Bonds10

About 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67136951) has the molecular formula C27H35BrN4O5 and a molecular weight of 575.50 g/mol. Its IUPAC name is 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID67136951
Molecular FormulaC27H35BrN4O5
Molecular Weight575.50 g/mol
Exact Mass574.18
IUPAC Name2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5.BrH/c1-6-35-23-12-17-14-31(25(29)18(17)13-19(23)26(34)30-5)15-21(32)16-7-8-22(36-10-9-24(28)33)20(11-16)27(2,3)4;/h7-8,11-13,29H,6,9-10,14-15H2,1-5H3,(H2,28,33)(H,30,34);1H/b29-25-;
InChIKeyWKUVRHZESVSPNQ-PKPTZPFZSA-N
XLogP3.60
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 53.60
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-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
CID 67139590
2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
CID 67138813
6-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pyridine-3-carboxylic acid
CID 67136713
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138695
methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
CID 67138457
5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67136949
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-4-(propylcarbamoyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 150073407
2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136752
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The IUPAC name of 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) is 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.
What is the SMILES notation for 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The canonical SMILES for 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCCC(N)=O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The InChIKey is WKUVRHZESVSPNQ-PKPTZPFZSA-N. The full InChI is InChI=1S/C27H34N4O5.BrH/c1-6-35-23-12-17-14-31(25(29)18(17)13-19(23)26(34)30-5)15-21(32)16-7-8-22(36-10-9-24(28)33)20(11-16)27(2,3)4;/h7-8,11-13,29H,6,9-10,14-15H2,1-5H3,(H2,28,33)(H,30,34);1H/b29-25-;.
What are the key properties of 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 575.50 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67136951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).