3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C18H25N5O8 — CID 70854796

About 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 70854796) has the molecular formula C18H25N5O8 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 70854796
• Molecular Formula: C18H25N5O8
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CC1=CC(=O)N(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)O)C1=O
• InChI: InChI=1S/C18H25N5O8/c1-11-7-16(28)23(18(11)31)6-2-3-12(24)20-9-14(26)22-10-15(27)21-8-13(25)19-5-4-17(29)30/h7H,2-6,8-10H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,29,30)
• InChIKey: QSQWIWYFMQCJQL-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 191.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 70854796) is 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CC1=CC(=O)N(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)O)C1=O.

What is the InChIKey of 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is QSQWIWYFMQCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O8/c1-11-7-16(28)23(18(11)31)6-2-3-12(24)20-9-14(26)22-10-15(27)21-8-13(25)19-5-4-17(29)30/h7H,2-6,8-10H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,29,30).

What are the key properties of 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 439.43 g/mol, XLogP of -2.98, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70854796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).