tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C47H46F3N11O12 — CID 138695462

About tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 138695462) has the molecular formula C47H46F3N11O12 and a molecular weight of 1013.94 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 138695462
• Molecular Formula: C47H46F3N11O12
• Molecular Weight: 1013.94 g/mol
• Exact Mass: 1013.33
• IUPAC Name: tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)NCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)nc3C(N)=O)co2)ccn1
• InChI: InChI=1S/C47H46F3N11O12/c1-46(2,3)73-45(70)59(24-47(48,49)50)33-20-26(16-19-52-33)42-56-30(22-72-42)40(66)55-29-21-60(58-37(29)38(51)64)27-12-10-25(11-13-27)39(65)54-18-6-4-5-17-53-35(63)23-71-32-9-7-8-28-36(32)44(69)61(43(28)68)31-14-15-34(62)57-41(31)67/h7-13,16,19-22,31H,4-6,14-15,17-18,23-24H2,1-3H3,(H2,51,64)(H,53,63)(H,54,65)(H,55,66)(H,57,62,67)
• InChIKey: AXYPQLKPQLXKHL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 309.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.94
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 138695462) is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)NCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)nc3C(N)=O)co2)ccn1.

What is the InChIKey of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is AXYPQLKPQLXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N11O12/c1-46(2,3)73-45(70)59(24-47(48,49)50)33-20-26(16-19-52-33)42-56-30(22-72-42)40(66)55-29-21-60(58-37(29)38(51)64)27-12-10-25(11-13-27)39(65)54-18-6-4-5-17-53-35(63)23-71-32-9-7-8-28-36(32)44(69)61(43(28)68)31-14-15-34(62)57-41(31)67/h7-13,16,19-22,31H,4-6,14-15,17-18,23-24H2,1-3H3,(H2,51,64)(H,53,63)(H,54,65)(H,55,66)(H,57,62,67).

What are the key properties of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 1013.94 g/mol, XLogP of 4.07, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 138695462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).