3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide

C17H25N5O8 — CID 171536044

IUPAC3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide
SMILESCC(NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCOCC(C)(O)C(N)=O
InChIInChI=1S/C17H25N5O8/c1-10(15(27)20-9-30-8-17(2,29)16(18)28)21-12(24)7-19-11(23)5-6-22-13(25)3-4-14(22)26/h3-4,10,29H,5-9H2,1-2H3,(H2,18,28)(H,19,23)(H,20,27)(H,21,24)
InChIKeyAJFCSVLEGNWUCC-UHFFFAOYSA-N
MW427.41 g/mol
LogP-3.75
Rot. Bonds12

About 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide

3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide (PubChem CID 171536044) has the molecular formula C17H25N5O8 and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide
PubChem CID171536044
Molecular FormulaC17H25N5O8
Molecular Weight427.41 g/mol
Exact Mass427.17
IUPAC Name3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide
SMILESCC(NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCOCC(C)(O)C(N)=O
InChIInChI=1S/C17H25N5O8/c1-10(15(27)20-9-30-8-17(2,29)16(18)28)21-12(24)7-19-11(23)5-6-22-13(25)3-4-14(22)26/h3-4,10,29H,5-9H2,1-2H3,(H2,18,28)(H,19,23)(H,20,27)(H,21,24)
InChIKeyAJFCSVLEGNWUCC-UHFFFAOYSA-N
XLogP-3.75
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-3.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide (CID 171536044) is 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide is CC(NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCOCC(C)(O)C(N)=O.
What is the InChIKey of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide?
The InChIKey is AJFCSVLEGNWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O8/c1-10(15(27)20-9-30-8-17(2,29)16(18)28)21-12(24)7-19-11(23)5-6-22-13(25)3-4-14(22)26/h3-4,10,29H,5-9H2,1-2H3,(H2,18,28)(H,19,23)(H,20,27)(H,21,24).
What are the key properties of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide?
3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide has a molecular weight of 427.41 g/mol, XLogP of -3.75, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 171536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).