(2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

C36H49N7O8 — CID 155038931

About (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

(2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 155038931) has the molecular formula C36H49N7O8 and a molecular weight of 707.83 g/mol. Its IUPAC name is (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
• PubChem CID: 155038931
• Molecular Formula: C36H49N7O8
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.36
• IUPAC Name: (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
• 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)O)C(C)(C)C)C(C)(C)c1cccc(C#N)c1
• InChI: InChI=1S/C36H49N7O8/c1-22(31(47)40-25(34(50)51)12-13-26(44)39-17-19-43-27(45)14-15-28(43)46)16-18-42(8)33(49)30(35(2,3)4)41-32(48)29(38-7)36(5,6)24-11-9-10-23(20-24)21-37/h9-11,14-16,20,25,29-30,38H,12-13,17-19H2,1-8H3,(H,39,44)(H,40,47)(H,41,48)(H,50,51)/b22-16+/t25-,29-,30?/m1/s1
• InChIKey: UMKWYAWJWOTEIC-QTSQAWSBSA-N
• XLogP: 0.75
• TPSA: 218.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
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 (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (CID 155038931) is (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.

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

The canonical SMILES for (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid 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)O)C(C)(C)C)C(C)(C)c1cccc(C#N)c1.

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

The InChIKey is UMKWYAWJWOTEIC-QTSQAWSBSA-N. The full InChI is InChI=1S/C36H49N7O8/c1-22(31(47)40-25(34(50)51)12-13-26(44)39-17-19-43-27(45)14-15-28(43)46)16-18-42(8)33(49)30(35(2,3)4)41-32(48)29(38-7)36(5,6)24-11-9-10-23(20-24)21-37/h9-11,14-16,20,25,29-30,38H,12-13,17-19H2,1-8H3,(H,39,44)(H,40,47)(H,41,48)(H,50,51)/b22-16+/t25-,29-,30?/m1/s1.

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

(2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 707.83 g/mol, XLogP of 0.75, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155038931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).