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

C40H60N6O9 — CID 155038282

About tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate (PubChem CID 155038282) has the molecular formula C40H60N6O9 and a molecular weight of 768.95 g/mol. Its IUPAC name is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-methoxyphenyl)-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-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate
• PubChem CID: 155038282
• Molecular Formula: C40H60N6O9
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.44
• IUPAC Name: tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-methoxyphenyl)-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(OC)c1
• InChI: InChI=1S/C40H60N6O9/c1-25(34(50)43-28(37(53)55-39(5,6)7)16-17-29(47)42-21-23-46-30(48)18-19-31(46)49)20-22-45(11)36(52)33(38(2,3)4)44-35(51)32(41-10)40(8,9)26-14-13-15-27(24-26)54-12/h13-15,18-20,24,28,32-33,41H,16-17,21-23H2,1-12H3,(H,42,47)(H,43,50)(H,44,51)/b25-20+/t28-,32-,33?/m1/s1
• InChIKey: HCHQTAZYLPOUAD-IJEYSRCQSA-N
• XLogP: 2.14
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-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-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate (CID 155038282) is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E)-4-[[2-[[(2S)-3-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)c1.

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

The InChIKey is HCHQTAZYLPOUAD-IJEYSRCQSA-N. The full InChI is InChI=1S/C40H60N6O9/c1-25(34(50)43-28(37(53)55-39(5,6)7)16-17-29(47)42-21-23-46-30(48)18-19-31(46)49)20-22-45(11)36(52)33(38(2,3)4)44-35(51)32(41-10)40(8,9)26-14-13-15-27(24-26)54-12/h13-15,18-20,24,28,32-33,41H,16-17,21-23H2,1-12H3,(H,42,47)(H,43,50)(H,44,51)/b25-20+/t28-,32-,33?/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-methoxyphenyl)-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-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate has a molecular weight of 768.95 g/mol, XLogP of 2.14, 18 rotatable bonds, 4 hydrogen bond donors, and 10 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-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).