tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C46H55N5O11 — CID 153393847

About tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 153393847) has the molecular formula C46H55N5O11 and a molecular weight of 853.97 g/mol. Its IUPAC name is tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• PubChem CID: 153393847
• Molecular Formula: C46H55N5O11
• Molecular Weight: 853.97 g/mol
• Exact Mass: 853.39
• IUPAC Name: tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(C#CCCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4O)C5=O)cccc3C2=O)C1=O
• InChI: InChI=1S/C46H55N5O11/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/h14-15,17-20,34-35,42,58H,7-11,13,21-27H2,1-6H3,(H,47,52)
• InChIKey: FLVGJIRUYRFIJM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 200.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.97
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 153393847) is tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(C#CCCCCCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4O)C5=O)cccc3C2=O)C1=O.

What is the InChIKey of tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The InChIKey is FLVGJIRUYRFIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O11/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/h14-15,17-20,34-35,42,58H,7-11,13,21-27H2,1-6H3,(H,47,52).

What are the key properties of tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 853.97 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 153393847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).