4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide

C29H39BrN4O6 — CID 87283995

IUPAC4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N4O6.BrH/c1-6-38-23-13-19-15-33(28(31)20(19)10-18(23)14-26(36)32-5)16-22(34)17-11-21(29(2,3)4)27(37)24(12-17)39-9-7-8-25(30)35;/h10-13,31,37H,6-9,14-16H2,1-5H3,(H2,30,35)(H,32,36);1H/b31-28-;
InChIKeyBTEFUIKORYOOOW-GIBMLHLSSA-N
MW619.56 g/mol
LogP3.62
Rot. Bonds12

About 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide

4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide (PubChem CID 87283995) has the molecular formula C29H39BrN4O6 and a molecular weight of 619.56 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
PubChem CID87283995
Molecular FormulaC29H39BrN4O6
Molecular Weight619.56 g/mol
Exact Mass618.21
IUPAC Name4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N4O6.BrH/c1-6-38-23-13-19-15-33(28(31)20(19)10-18(23)14-26(36)32-5)16-22(34)17-11-21(29(2,3)4)27(37)24(12-17)39-9-7-8-25(30)35;/h10-13,31,37H,6-9,14-16H2,1-5H3,(H2,30,35)(H,32,36);1H/b31-28-;
InChIKeyBTEFUIKORYOOOW-GIBMLHLSSA-N
XLogP3.62
TPSA155.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.56
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The IUPAC name of 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) is 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide.
What is the SMILES notation for 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The canonical SMILES for 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide is Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The InChIKey is BTEFUIKORYOOOW-GIBMLHLSSA-N. The full InChI is InChI=1S/C29H38N4O6.BrH/c1-6-38-23-13-19-15-33(28(31)20(19)10-18(23)14-26(36)32-5)16-22(34)17-11-21(29(2,3)4)27(37)24(12-17)39-9-7-8-25(30)35;/h10-13,31,37H,6-9,14-16H2,1-5H3,(H2,30,35)(H,32,36);1H/b31-28-;.
What are the key properties of 4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide has a molecular weight of 619.56 g/mol, XLogP of 3.62, 12 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-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide is sourced from PubChem (CID 87283995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).