4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide

C27H34BrN3O7 — CID 87283992

IUPAC4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H33N3O7.BrH/c1-5-36-21-11-16-13-30(25(28)17(16)12-18(21)26(29)35)14-20(31)15-9-19(27(2,3)4)24(34)22(10-15)37-8-6-7-23(32)33;/h9-12,28,34H,5-8,13-14H2,1-4H3,(H2,29,35)(H,32,33);1H/b28-25-;
InChIKeyRVLHKLXEJHGMTC-WLNXZIBISA-N
MW592.49 g/mol
LogP4.03
Rot. Bonds11

About 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide

4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide (PubChem CID 87283992) has the molecular formula C27H34BrN3O7 and a molecular weight of 592.49 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide
PubChem CID87283992
Molecular FormulaC27H34BrN3O7
Molecular Weight592.49 g/mol
Exact Mass591.16
IUPAC Name4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H33N3O7.BrH/c1-5-36-21-11-16-13-30(25(28)17(16)12-18(21)26(29)35)14-20(31)15-9-19(27(2,3)4)24(34)22(10-15)37-8-6-7-23(32)33;/h9-12,28,34H,5-8,13-14H2,1-4H3,(H2,29,35)(H,32,33);1H/b28-25-;
InChIKeyRVLHKLXEJHGMTC-WLNXZIBISA-N
XLogP4.03
TPSA163.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.49
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
CID 87283894
2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
CID 67138377
6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid
CID 67137415
4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284657
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
4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
CID 87283995
2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
CID 67138813
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
CID 87284639
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide
CID 91497059
5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide
CID 67139429

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide?
The IUPAC name of 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide (CID 87283992) is 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide?
The canonical SMILES for 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide?
The InChIKey is RVLHKLXEJHGMTC-WLNXZIBISA-N. The full InChI is InChI=1S/C27H33N3O7.BrH/c1-5-36-21-11-16-13-30(25(28)17(16)12-18(21)26(29)35)14-20(31)15-9-19(27(2,3)4)24(34)22(10-15)37-8-6-7-23(32)33;/h9-12,28,34H,5-8,13-14H2,1-4H3,(H2,29,35)(H,32,33);1H/b28-25-;.
What are the key properties of 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide?
4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide has a molecular weight of 592.49 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 87283992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).