(2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate

C33H41N3O13S — CID 59163104

About (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate (PubChem CID 59163104) has the molecular formula C33H41N3O13S and a molecular weight of 719.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate
• PubChem CID: 59163104
• Molecular Formula: C33H41N3O13S
• Molecular Weight: 719.77 g/mol
• Exact Mass: 719.24
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)N(C)CCN(C)C(=O)CCCC(=O)ON3C(=O)CCC3=O)c2)c(OC)c1
• InChI: InChI=1S/C33H41N3O13S/c1-34(29(37)8-7-9-32(40)49-36-30(38)12-13-31(36)39)15-16-35(2)33(41)48-28-18-22(10-11-25(28)45-4)21-50(42,43)17-14-24-26(46-5)19-23(44-3)20-27(24)47-6/h10-11,14,17-20H,7-9,12-13,15-16,21H2,1-6H3/b17-14+
• InChIKey: KNUSNBNNKDHREN-SAPNQHFASA-N
• XLogP: 2.97
• TPSA: 184.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate (CID 59163104) is (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)N(C)CCN(C)C(=O)CCCC(=O)ON3C(=O)CCC3=O)c2)c(OC)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate?

The InChIKey is KNUSNBNNKDHREN-SAPNQHFASA-N. The full InChI is InChI=1S/C33H41N3O13S/c1-34(29(37)8-7-9-32(40)49-36-30(38)12-13-31(36)39)15-16-35(2)33(41)48-28-18-22(10-11-25(28)45-4)21-50(42,43)17-14-24-26(46-5)19-23(44-3)20-27(24)47-6/h10-11,14,17-20H,7-9,12-13,15-16,21H2,1-6H3/b17-14+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate has a molecular weight of 719.77 g/mol, XLogP of 2.97, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenoxy]carbonyl-methylamino]ethyl-methylamino]-5-oxopentanoate is sourced from PubChem (CID 59163104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).