2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

C36H54N6O8 — CID 166895026

About 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 166895026) has the molecular formula C36H54N6O8 and a molecular weight of 698.86 g/mol. Its IUPAC name is 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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: 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
• PubChem CID: 166895026
• Molecular Formula: C36H54N6O8
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.40
• IUPAC Name: 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C)C(C)(C)C1=CCCC=C1)C(C)(C)C)C(=O)NC(CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C36H54N6O8/c1-23(31(46)38-25(34(49)50)15-16-26(43)37-20-22-42-27(44)17-18-28(42)45)19-21-41(9)33(48)29(35(2,3)4)39-32(47)30(40(7)8)36(5,6)24-13-11-10-12-14-24/h11,13-14,17-19,25,29-30H,10,12,15-16,20-22H2,1-9H3,(H,37,43)(H,38,46)(H,39,47)(H,49,50)/b23-19+
• InChIKey: DJAYSLHEFNWMGI-FCDQGJHFSA-N
• XLogP: 1.55
• TPSA: 185.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (CID 166895026) is 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C)C(C)(C)C1=CCCC=C1)C(C)(C)C)C(=O)NC(CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?

The InChIKey is DJAYSLHEFNWMGI-FCDQGJHFSA-N. The full InChI is InChI=1S/C36H54N6O8/c1-23(31(46)38-25(34(49)50)15-16-26(43)37-20-22-42-27(44)17-18-28(42)45)19-21-41(9)33(48)29(35(2,3)4)39-32(47)30(40(7)8)36(5,6)24-13-11-10-12-14-24/h11,13-14,17-19,25,29-30H,10,12,15-16,20-22H2,1-9H3,(H,37,43)(H,38,46)(H,39,47)(H,49,50)/b23-19+.

What are the key properties of 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?

2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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 698.86 g/mol, XLogP of 1.55, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[2-[[3-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)-3-methylbutanoyl]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 166895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).