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

C72H74F3N9O12 — CID 139306978

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

3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 139306978) has the molecular formula C72H74F3N9O12 and a molecular weight of 1314.43 g/mol. Its IUPAC name is 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 139306978
• Molecular Formula: C72H74F3N9O12
• Molecular Weight: 1314.43 g/mol
• Exact Mass: 1313.54
• IUPAC Name: 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1ccc(CCCC(C)(C)[C@@H](Nc2c(Nc3c(F)ccc4c3C(=O)NC4C)c(=O)c2=O)c2ccc(CCCC(C)(C)[C@@H](Nc3c(Nc4c(F)ccc5c4C(=O)N[C@H]5C)c(=O)c3=O)c3ccc(C)o3)o2)o1
• InChI: InChI=1S/C72H74F3N9O12/c1-12-70(6,7)64(82-55-52(58(85)61(55)88)79-49-40(73)23-20-37-32(3)76-67(91)46(37)49)44-27-18-35(95-44)15-14-30-72(10,11)66(84-57-54(60(87)63(57)90)81-51-42(75)25-22-39-34(5)78-69(93)48(39)51)45-28-19-36(96-45)16-13-29-71(8,9)65(43-26-17-31(2)94-43)83-56-53(59(86)62(56)89)80-50-41(74)24-21-38-33(4)77-68(92)47(38)50/h17-28,32-34,64-66,79-84H,12-16,29-30H2,1-11H3,(H,76,91)(H,77,92)(H,78,93)/t32-,33+,34?,64+,65+,66+/m1/s1
• InChIKey: ZJXMGGGYPICQFP-SAWOESTCSA-N
• XLogP: 12.62
• TPSA: 301.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.43
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione (CID 139306978) is 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione is CCC(C)(C)[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)N[C@@H]3C)c(=O)c1=O)c1ccc(CCCC(C)(C)[C@@H](Nc2c(Nc3c(F)ccc4c3C(=O)NC4C)c(=O)c2=O)c2ccc(CCCC(C)(C)[C@@H](Nc3c(Nc4c(F)ccc5c4C(=O)N[C@H]5C)c(=O)c3=O)c3ccc(C)o3)o2)o1.

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

The InChIKey is ZJXMGGGYPICQFP-SAWOESTCSA-N. The full InChI is InChI=1S/C72H74F3N9O12/c1-12-70(6,7)64(82-55-52(58(85)61(55)88)79-49-40(73)23-20-37-32(3)76-67(91)46(37)49)44-27-18-35(95-44)15-14-30-72(10,11)66(84-57-54(60(87)63(57)90)81-51-42(75)25-22-39-34(5)78-69(93)48(39)51)45-28-19-36(96-45)16-13-29-71(8,9)65(43-26-17-31(2)94-43)83-56-53(59(86)62(56)89)80-50-41(74)24-21-38-33(4)77-68(92)47(38)50/h17-28,32-34,64-66,79-84H,12-16,29-30H2,1-11H3,(H,76,91)(H,77,92)(H,78,93)/t32-,33+,34?,64+,65+,66+/m1/s1.

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

3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 1314.43 g/mol, XLogP of 12.62, 27 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[[(1R)-5-[5-[(1R)-1-[[2-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-5-[5-[(1R)-1-[[2-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylbutyl]furan-2-yl]-2,2-dimethylpentyl]furan-2-yl]-2,2-dimethyl-1-(5-methylfuran-2-yl)pentyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139306978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).