tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C27H29BrN4O4 — CID 177240672

IUPACtert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1c(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(Br)c1-c1ccccc1
InChIInChI=1S/C27H29BrN4O4/c1-27(2,3)36-21(33)13-12-20(24(29)34)32-15-18-14-17(10-11-19(18)26(32)35)25-30-23(28)22(31(25)4)16-8-6-5-7-9-16/h5-11,14,20H,12-13,15H2,1-4H3,(H2,29,34)
InChIKeyAXRIXXBVCVNUKL-UHFFFAOYSA-N
MW553.46 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 177240672) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID177240672
Molecular FormulaC27H29BrN4O4
Molecular Weight553.46 g/mol
Exact Mass552.14
IUPAC Nametert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1c(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(Br)c1-c1ccccc1
InChIInChI=1S/C27H29BrN4O4/c1-27(2,3)36-21(33)13-12-20(24(29)34)32-15-18-14-17(10-11-19(18)26(32)35)25-30-23(28)22(31(25)4)16-8-6-5-7-9-16/h5-11,14,20H,12-13,15H2,1-4H3,(H2,29,34)
InChIKeyAXRIXXBVCVNUKL-UHFFFAOYSA-N
XLogP4.45
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906
tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 175369511
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075847
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166174020
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 177240672) is tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cn1c(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(Br)c1-c1ccccc1.
What is the InChIKey of tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is AXRIXXBVCVNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4/c1-27(2,3)36-21(33)13-12-20(24(29)34)32-15-18-14-17(10-11-19(18)26(32)35)25-30-23(28)22(31(25)4)16-8-6-5-7-9-16/h5-11,14,20H,12-13,15H2,1-4H3,(H2,29,34).
What are the key properties of tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 553.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 177240672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).