4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid

C16H21N5O8 — CID 134608657

IUPAC4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)
InChIKeyBSMJFOIQKIMJOJ-UHFFFAOYSA-N
MW411.37 g/mol
LogP-3.63
Rot. Bonds10

About 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 134608657) has the molecular formula C16H21N5O8 and a molecular weight of 411.37 g/mol. Its IUPAC name is 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
PubChem CID134608657
Molecular FormulaC16H21N5O8
Molecular Weight411.37 g/mol
Exact Mass411.14
IUPAC Name4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)
InChIKeyBSMJFOIQKIMJOJ-UHFFFAOYSA-N
XLogP-3.63
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-3.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid (CID 134608657) is 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is BSMJFOIQKIMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29).
What are the key properties of 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 411.37 g/mol, XLogP of -3.63, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 134608657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).