(2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

C36H50FN5O8 — CID 154937802

About (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 154937802) has the molecular formula C36H50FN5O8 and a molecular weight of 699.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
• PubChem CID: 154937802
• Molecular Formula: C36H50FN5O8
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccc(F)cc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C36H50FN5O8/c1-21(32(47)50-42-26(43)15-16-27(42)44)17-18-39(10)31(46)28(34(2,3)4)38-30(45)29(41(12)33(48)49-35(5,6)7)36(8,9)24-20-40(11)25-14-13-22(37)19-23(24)25/h13-14,17,19-20,28-29H,15-16,18H2,1-12H3,(H,38,45)/b21-17+
• InChIKey: MTLXIGAKENHFMD-HEHNFIMWSA-N
• XLogP: 4.37
• TPSA: 147.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (CID 154937802) is (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccc(F)cc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The InChIKey is MTLXIGAKENHFMD-HEHNFIMWSA-N. The full InChI is InChI=1S/C36H50FN5O8/c1-21(32(47)50-42-26(43)15-16-27(42)44)17-18-39(10)31(46)28(34(2,3)4)38-30(45)29(41(12)33(48)49-35(5,6)7)36(8,9)24-20-40(11)25-14-13-22(37)19-23(24)25/h13-14,17,19-20,28-29H,15-16,18H2,1-12H3,(H,38,45)/b21-17+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

(2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 699.82 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (E)-4-[[2-[[3-(5-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 154937802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).