tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate

C39H57FN6O8 — CID 155038907

About tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate

tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate (PubChem CID 155038907) has the molecular formula C39H57FN6O8 and a molecular weight of 756.92 g/mol. Its IUPAC name is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate
• PubChem CID: 155038907
• Molecular Formula: C39H57FN6O8
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.42
• IUPAC Name: tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1
• InChI: InChI=1S/C39H57FN6O8/c1-24(33(50)43-27(36(53)54-38(5,6)7)15-16-28(47)42-20-22-46-29(48)17-18-30(46)49)19-21-45(11)35(52)32(37(2,3)4)44-34(51)31(41-10)39(8,9)25-13-12-14-26(40)23-25/h12-14,17-19,23,27,31-32,41H,15-16,20-22H2,1-11H3,(H,42,47)(H,43,50)(H,44,51)/b24-19+/t27-,31-,32?/m1/s1
• InChIKey: AAOZRVKSEHRFOB-HLLZXMEQSA-N
• XLogP: 2.27
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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 tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate (CID 155038907) is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1.

What is the InChIKey of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate?

The InChIKey is AAOZRVKSEHRFOB-HLLZXMEQSA-N. The full InChI is InChI=1S/C39H57FN6O8/c1-24(33(50)43-27(36(53)54-38(5,6)7)15-16-28(47)42-20-22-46-29(48)17-18-30(46)49)19-21-45(11)35(52)32(37(2,3)4)44-34(51)31(41-10)39(8,9)25-13-12-14-26(40)23-25/h12-14,17-19,23,27,31-32,41H,15-16,20-22H2,1-11H3,(H,42,47)(H,43,50)(H,44,51)/b24-19+/t27-,31-,32?/m1/s1.

What are the key properties of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate?

tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate has a molecular weight of 756.92 g/mol, XLogP of 2.27, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155038907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).