methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate

C17H24N6O8 — CID 170292282

About methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate

methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate (PubChem CID 170292282) has the molecular formula C17H24N6O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate
• PubChem CID: 170292282
• Molecular Formula: C17H24N6O8
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.17
• IUPAC Name: methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate
• SMILES: COC(=O)CNC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNCN1C(=O)C=CC1=O
• InChI: InChI=1S/C17H24N6O8/c1-10(17(30)21-8-16(29)31-2)22-13(26)7-20-12(25)6-19-11(24)5-18-9-23-14(27)3-4-15(23)28/h3-4,10,18H,5-9H2,1-2H3,(H,19,24)(H,20,25)(H,21,30)(H,22,26)
• InChIKey: JFNKQCSSLZCECM-UHFFFAOYSA-N
• XLogP: -4.52
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate?

The IUPAC name of methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate (CID 170292282) is methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate.

What is the SMILES notation for methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate?

The canonical SMILES for methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate is COC(=O)CNC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNCN1C(=O)C=CC1=O.

What is the InChIKey of methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate?

The InChIKey is JFNKQCSSLZCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O8/c1-10(17(30)21-8-16(29)31-2)22-13(26)7-20-12(25)6-19-11(24)5-18-9-23-14(27)3-4-15(23)28/h3-4,10,18H,5-9H2,1-2H3,(H,19,24)(H,20,25)(H,21,30)(H,22,26).

What are the key properties of methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate?

methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate has a molecular weight of 440.41 g/mol, XLogP of -4.52, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[[2-[[2-[(2,5-dioxopyrrol-1-yl)methylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoylamino]acetate is sourced from PubChem (CID 170292282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).