2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C46H46F3N11O12 — CID 156757464

About 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 156757464) has the molecular formula C46H46F3N11O12 and a molecular weight of 1001.93 g/mol. Its IUPAC name is 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 156757464
• Molecular Formula: C46H46F3N11O12
• Molecular Weight: 1001.93 g/mol
• Exact Mass: 1001.33
• IUPAC Name: 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2-c2cn(-c3ccc(C(=O)NCCOCCCCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(N)=O)n1
• InChI: InChI=1S/C46H46F3N11O12/c47-46(48,49)24-55-40-35(27(13-14-53-40)43-56-30(22-72-43)38(50)63)29-21-59(58-37(29)39(51)64)26-9-7-25(8-10-26)41(65)54-16-20-70-18-3-1-2-17-69-19-15-52-34(62)23-71-32-6-4-5-28-36(32)45(68)60(44(28)67)31-11-12-33(61)57-42(31)66/h4-10,13-14,21-22,31H,1-3,11-12,15-20,23-24H2,(H2,50,63)(H2,51,64)(H,52,62)(H,53,55)(H,54,65)(H,57,61,66)
• InChIKey: QNEHBFSLLJJHPR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 324.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.93
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 156757464) is 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2-c2cn(-c3ccc(C(=O)NCCOCCCCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2C(N)=O)n1.

What is the InChIKey of 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is QNEHBFSLLJJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F3N11O12/c47-46(48,49)24-55-40-35(27(13-14-53-40)43-56-30(22-72-43)38(50)63)29-21-59(58-37(29)39(51)64)26-9-7-25(8-10-26)41(65)54-16-20-70-18-3-1-2-17-69-19-15-52-34(62)23-71-32-6-4-5-28-36(32)45(68)60(44(28)67)31-11-12-33(61)57-42(31)66/h4-10,13-14,21-22,31H,1-3,11-12,15-20,23-24H2,(H2,50,63)(H2,51,64)(H,52,62)(H,53,55)(H,54,65)(H,57,61,66).

What are the key properties of 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 1001.93 g/mol, XLogP of 2.29, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-carbamoyl-1-[4-[2-[5-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]pentoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156757464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).