1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione

C21H28N5O7+ — CID 58734902

About 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione

1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione (PubChem CID 58734902) has the molecular formula C21H28N5O7+ and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione
• PubChem CID: 58734902
• Molecular Formula: C21H28N5O7+
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione
• SMILES: CNCC(=O)C(CNCC(=O)CN1C(=O)C=CC1=O)CNCC(=O)C[N+]1(C)C(=O)C=CC1=O
• InChI: InChI=1S/C21H28N5O7/c1-22-11-17(29)14(7-23-9-15(27)12-25-18(30)3-4-19(25)31)8-24-10-16(28)13-26(2)20(32)5-6-21(26)33/h3-6,14,22-24H,7-13H2,1-2H3/q+1
• InChIKey: DMEIJRWHYYNIIW-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione?

The IUPAC name of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione (CID 58734902) is 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione.

What is the SMILES notation for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione?

The canonical SMILES for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione is CNCC(=O)C(CNCC(=O)CN1C(=O)C=CC1=O)CNCC(=O)C[N+]1(C)C(=O)C=CC1=O.

What is the InChIKey of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione?

The InChIKey is DMEIJRWHYYNIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N5O7/c1-22-11-17(29)14(7-23-9-15(27)12-25-18(30)3-4-19(25)31)8-24-10-16(28)13-26(2)20(32)5-6-21(26)33/h3-6,14,22-24H,7-13H2,1-2H3/q+1.

What are the key properties of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione?

1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione has a molecular weight of 462.48 g/mol, XLogP of -3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione is sourced from PubChem (CID 58734902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).