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

C32H44BrN5O6 — CID 67139076

IUPAC4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C(C)=O)c(OCCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C32H43N5O6.BrH/c1-8-42-27-15-22-17-37(31(34)23(22)12-21(27)16-29(41)35-6)18-26(39)20-13-24(32(3,4)5)30(43-11-9-10-28(33)40)25(14-20)36(7)19(2)38;/h12-15,34H,8-11,16-18H2,1-7H3,(H2,33,40)(H,35,41);1H/b34-31-;
InChIKeyCOCWWDUREWOURE-SSKLNZFYSA-N
MW674.64 g/mol
LogP3.90
Rot. Bonds13

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

4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide (PubChem CID 67139076) has the molecular formula C32H44BrN5O6 and a molecular weight of 674.64 g/mol. Its IUPAC name is 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide.

Molecular Properties

Compound Name4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide
PubChem CID67139076
Molecular FormulaC32H44BrN5O6
Molecular Weight674.64 g/mol
Exact Mass673.25
IUPAC Name4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C(C)=O)c(OCCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C32H43N5O6.BrH/c1-8-42-27-15-22-17-37(31(34)23(22)12-21(27)16-29(41)35-6)18-26(39)20-13-24(32(3,4)5)30(43-11-9-10-28(33)40)25(14-20)36(7)19(2)38;/h12-15,34H,8-11,16-18H2,1-7H3,(H2,33,40)(H,35,41);1H/b34-31-;
InChIKeyCOCWWDUREWOURE-SSKLNZFYSA-N
XLogP3.90
TPSA155.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
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

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-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
CID 67139943
2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 69459197
2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67139928
2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
CID 67139736
2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67137929
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
2-[2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67138274
6-[2-tert-butyl-4-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-6-(dimethylamino)phenoxy]hexanoic acid
CID 67137415
2-[2-[2-[3-tert-butyl-4-methoxy-5-(4-methoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
CID 67138011
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
2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 69458547

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide?
The IUPAC name of 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide (CID 67139076) is 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide.
What is the SMILES notation for 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide?
The canonical SMILES for 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide is Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C(C)=O)c(OCCCC(N)=O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide?
The InChIKey is COCWWDUREWOURE-SSKLNZFYSA-N. The full InChI is InChI=1S/C32H43N5O6.BrH/c1-8-42-27-15-22-17-37(31(34)23(22)12-21(27)16-29(41)35-6)18-26(39)20-13-24(32(3,4)5)30(43-11-9-10-28(33)40)25(14-20)36(7)19(2)38;/h12-15,34H,8-11,16-18H2,1-7H3,(H2,33,40)(H,35,41);1H/b34-31-;.
What are the key properties of 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide?
4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide has a molecular weight of 674.64 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[acetyl(methyl)amino]-6-tert-butyl-4-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]phenoxy]butanamide;hydrobromide is sourced from PubChem (CID 67139076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).