tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C29H40N4O4 — CID 171075847

IUPACtert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1cc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc1C1CCC(C)(C)CC1
InChIInChI=1S/C29H40N4O4/c1-28(2,3)37-24(34)10-9-23(25(30)35)33-16-20-15-19(7-8-21(20)27(33)36)22-17-32(6)26(31-22)18-11-13-29(4,5)14-12-18/h7-8,15,17-18,23H,9-14,16H2,1-6H3,(H2,30,35)
InChIKeyLJWGNNCPZMKGBM-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 171075847) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID171075847
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Nametert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCn1cc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc1C1CCC(C)(C)CC1
InChIInChI=1S/C29H40N4O4/c1-28(2,3)37-24(34)10-9-23(25(30)35)33-16-20-15-19(7-8-21(20)27(33)36)22-17-32(6)26(31-22)18-11-13-29(4,5)14-12-18/h7-8,15,17-18,23H,9-14,16H2,1-6H3,(H2,30,35)
InChIKeyLJWGNNCPZMKGBM-UHFFFAOYSA-N
XLogP4.70
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 171075847) is tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cn1cc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc1C1CCC(C)(C)CC1.
What is the InChIKey of tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is LJWGNNCPZMKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-28(2,3)37-24(34)10-9-23(25(30)35)33-16-20-15-19(7-8-21(20)27(33)36)22-17-32(6)26(31-22)18-11-13-29(4,5)14-12-18/h7-8,15,17-18,23H,9-14,16H2,1-6H3,(H2,30,35).
What are the key properties of tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 508.66 g/mol, XLogP of 4.70, 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-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 171075847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).