3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C49H52F2N6O8 — CID 146328769

About 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 146328769) has the molecular formula C49H52F2N6O8 and a molecular weight of 890.98 g/mol. Its IUPAC name is 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 146328769
• Molecular Formula: C49H52F2N6O8
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.38
• IUPAC Name: 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)CCCc2oc([C@H](Nc3c(Nc4c(F)cc(C)c5c4C(=O)N[C@H]5C)c(=O)c3=O)C(C)(C)C)cc2C)o1
• InChI: InChI=1S/C49H52F2N6O8/c1-20-19-30(44(48(6,7)8)56-38-36(40(58)42(38)60)55-35-27(51)18-21(2)31-24(5)53-47(63)33(31)35)65-28(20)12-11-17-49(9,10)45(29-16-13-22(3)64-29)57-39-37(41(59)43(39)61)54-34-26(50)15-14-25-23(4)52-46(62)32(25)34/h13-16,18-19,23-24,44-45,54-57H,11-12,17H2,1-10H3,(H,52,62)(H,53,63)/t23-,24-,44-,45-/m0/s1
• InChIKey: HXLLAORYRACGNO-RADRIFFASA-N
• XLogP: 8.77
• TPSA: 200.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.98
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 146328769) is 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)CCCc2oc([C@H](Nc3c(Nc4c(F)cc(C)c5c4C(=O)N[C@H]5C)c(=O)c3=O)C(C)(C)C)cc2C)o1.

What is the InChIKey of 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is HXLLAORYRACGNO-RADRIFFASA-N. The full InChI is InChI=1S/C49H52F2N6O8/c1-20-19-30(44(48(6,7)8)56-38-36(40(58)42(38)60)55-35-27(51)18-21(2)31-24(5)53-47(63)33(31)35)65-28(20)12-11-17-49(9,10)45(29-16-13-22(3)64-29)57-39-37(41(59)43(39)61)54-34-26(50)15-14-25-23(4)52-46(62)32(25)34/h13-16,18-19,23-24,44-45,54-57H,11-12,17H2,1-10H3,(H,52,62)(H,53,63)/t23-,24-,44-,45-/m0/s1.

What are the key properties of 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 890.98 g/mol, XLogP of 8.77, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-5-[5-[(1R)-1-[[2-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylfuran-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146328769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).