tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C46H59N5O11 — CID 153393867

IUPACtert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(NC(=O)CCCCCCCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5O)cccc3C2=O)C1=O
InChIInChI=1S/C46H59N5O11/c1-45(2,3)61-43(59)50-37(53)24-22-34(41(50)57)48-26-31-28(17-14-18-29(31)39(48)55)16-12-10-8-7-9-11-13-21-36(52)47-33-20-15-19-30-32(33)27-49(40(30)56)35-23-25-38(54)51(42(35)58)44(60)62-46(4,5)6/h14-15,17-20,34-35,39,55H,7-13,16,21-27H2,1-6H3,(H,47,52)
InChIKeySERBTMIXZCDWEO-UHFFFAOYSA-N
MW858.00 g/mol
LogP6.66
Rot. Bonds13

About tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 153393867) has the molecular formula C46H59N5O11 and a molecular weight of 858.00 g/mol. Its IUPAC name is tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
PubChem CID153393867
Molecular FormulaC46H59N5O11
Molecular Weight858.00 g/mol
Exact Mass857.42
IUPAC Nametert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(NC(=O)CCCCCCCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5O)cccc3C2=O)C1=O
InChIInChI=1S/C46H59N5O11/c1-45(2,3)61-43(59)50-37(53)24-22-34(41(50)57)48-26-31-28(17-14-18-29(31)39(48)55)16-12-10-8-7-9-11-13-21-36(52)47-33-20-15-19-30-32(33)27-49(40(30)56)35-23-25-38(54)51(42(35)58)44(60)62-46(4,5)6/h14-15,17-20,34-35,39,55H,7-13,16,21-27H2,1-6H3,(H,47,52)
InChIKeySERBTMIXZCDWEO-UHFFFAOYSA-N
XLogP6.66
TPSA200.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 153393867) is tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(NC(=O)CCCCCCCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5O)cccc3C2=O)C1=O.
What is the InChIKey of tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is SERBTMIXZCDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N5O11/c1-45(2,3)61-43(59)50-37(53)24-22-34(41(50)57)48-26-31-28(17-14-18-29(31)39(48)55)16-12-10-8-7-9-11-13-21-36(52)47-33-20-15-19-30-32(33)27-49(40(30)56)35-23-25-38(54)51(42(35)58)44(60)62-46(4,5)6/h14-15,17-20,34-35,39,55H,7-13,16,21-27H2,1-6H3,(H,47,52).
What are the key properties of tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 858.00 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-hydroxy-4-[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 153393867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).