[1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate

C59H71F3N10O10S — CID 146548901

About [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate

[1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate (PubChem CID 146548901) has the molecular formula C59H71F3N10O10S and a molecular weight of 1169.34 g/mol. Its IUPAC name is [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate.

Molecular Properties

• Compound Name: [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate
• PubChem CID: 146548901
• Molecular Formula: C59H71F3N10O10S
• Molecular Weight: 1169.34 g/mol
• Exact Mass: 1168.50
• IUPAC Name: [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate
• SMILES: CCC(C)(N)OCCC(C)(CC)OC(=O)OCN1C(=O)CCC(N2Cc3cc(N4CCC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C1=O
• InChI: InChI=1S/C59H71F3N10O10S/c1-5-58(3,20-28-81-59(4,63)6-2)82-57(77)80-36-72-50(73)16-15-49(56(72)76)71-34-40-29-43(11-12-44(40)55(71)75)68-21-17-37(18-22-68)33-67-24-26-69(27-25-67)42-9-7-38(8-10-42)39-30-45-46(32-65-54(45)64-31-39)53(74)51-47(61)13-14-48(52(51)62)66-83(78,79)70-23-19-41(60)35-70/h7-14,29-32,37,41,49,66H,5-6,15-28,33-36,63H2,1-4H3,(H,64,65)/t41-,49?,58?,59?/m1/s1
• InChIKey: YJYFQUYLCCQMMJ-KMJVLECISA-N
• XLogP: 7.72
• TPSA: 233.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.34
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate?

The IUPAC name of [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate (CID 146548901) is [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate.

What is the SMILES notation for [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate?

The canonical SMILES for [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate is CCC(C)(N)OCCC(C)(CC)OC(=O)OCN1C(=O)CCC(N2Cc3cc(N4CCC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C1=O.

What is the InChIKey of [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate?

The InChIKey is YJYFQUYLCCQMMJ-KMJVLECISA-N. The full InChI is InChI=1S/C59H71F3N10O10S/c1-5-58(3,20-28-81-59(4,63)6-2)82-57(77)80-36-72-50(73)16-15-49(56(72)76)71-34-40-29-43(11-12-44(40)55(71)75)68-21-17-37(18-22-68)33-67-24-26-69(27-25-67)42-9-7-38(8-10-42)39-30-45-46(32-65-54(45)64-31-39)53(74)51-47(61)13-14-48(52(51)62)66-83(78,79)70-23-19-41(60)35-70/h7-14,29-32,37,41,49,66H,5-6,15-28,33-36,63H2,1-4H3,(H,64,65)/t41-,49?,58?,59?/m1/s1.

What are the key properties of [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate?

[1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate has a molecular weight of 1169.34 g/mol, XLogP of 7.72, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminobutan-2-yloxy)-3-methylpentan-3-yl] [3-[6-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl carbonate is sourced from PubChem (CID 146548901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).