(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C39H56FN5O8 — CID 137496066

About (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 137496066) has the molecular formula C39H56FN5O8 and a molecular weight of 741.90 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 137496066
• Molecular Formula: C39H56FN5O8
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.41
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2cc(F)ccc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C39H56FN5O8/c1-22(2)27(19-23(3)35(50)53-45-29(46)17-18-30(45)47)43(13)34(49)31(37(4,5)6)41-33(48)32(44(14)36(51)52-38(7,8)9)39(10,11)26-21-42(12)28-20-24(40)15-16-25(26)28/h15-16,19-22,27,31-32H,17-18H2,1-14H3,(H,41,48)/b23-19+/t27-,31-,32-/m1/s1
• InChIKey: KUGXQOJXRYHGPS-AKSDFESXSA-N
• XLogP: 5.40
• TPSA: 147.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	5.40
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,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 137496066) is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2cc(F)ccc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is KUGXQOJXRYHGPS-AKSDFESXSA-N. The full InChI is InChI=1S/C39H56FN5O8/c1-22(2)27(19-23(3)35(50)53-45-29(46)17-18-30(45)47)43(13)34(49)31(37(4,5)6)41-33(48)32(44(14)36(51)52-38(7,8)9)39(10,11)26-21-42(12)28-20-24(40)15-16-25(26)28/h15-16,19-22,27,31-32H,17-18H2,1-14H3,(H,41,48)/b23-19+/t27-,31-,32-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 741.90 g/mol, XLogP of 5.40, 11 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,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 137496066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).