2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid

C17H24N4O7 — CID 118586127

IUPAC2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H24N4O7/c1-9(15(25)19-10(2)16(26)20-11(3)17(27)28)18-12(22)5-4-8-21-13(23)6-7-14(21)24/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,22)(H,19,25)(H,20,26)(H,27,28)
InChIKeyNPRUXNYLIBRNJZ-UHFFFAOYSA-N
MW396.40 g/mol
LogP-1.71
Rot. Bonds10

About 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid

2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 118586127) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
PubChem CID118586127
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C17H24N4O7/c1-9(15(25)19-10(2)16(26)20-11(3)17(27)28)18-12(22)5-4-8-21-13(23)6-7-14(21)24/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,22)(H,19,25)(H,20,26)(H,27,28)
InChIKeyNPRUXNYLIBRNJZ-UHFFFAOYSA-N
XLogP-1.71
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid (CID 118586127) is 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)C(C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid?
The InChIKey is NPRUXNYLIBRNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-9(15(25)19-10(2)16(26)20-11(3)17(27)28)18-12(22)5-4-8-21-13(23)6-7-14(21)24/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,22)(H,19,25)(H,20,26)(H,27,28).
What are the key properties of 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid?
2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of -1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 118586127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).