(2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate

C16H26N6O7 — CID 54319212

About (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate (PubChem CID 54319212) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate
• PubChem CID: 54319212
• Molecular Formula: C16H26N6O7
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.19
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate
• SMILES: CC(CCCCC(=O)NCCC(=O)On1c(O)ccc1O)(C(=O)NN)C(=O)NN
• InChI: InChI=1S/C16H26N6O7/c1-16(14(27)20-17,15(28)21-18)8-3-2-4-10(23)19-9-7-13(26)29-22-11(24)5-6-12(22)25/h5-6,24-25H,2-4,7-9,17-18H2,1H3,(H,19,23)(H,20,27)(H,21,28)
• InChIKey: SQKXQESFGXDZJH-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 211.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate (CID 54319212) is (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate is CC(CCCCC(=O)NCCC(=O)On1c(O)ccc1O)(C(=O)NN)C(=O)NN.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate?

The InChIKey is SQKXQESFGXDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7/c1-16(14(27)20-17,15(28)21-18)8-3-2-4-10(23)19-9-7-13(26)29-22-11(24)5-6-12(22)25/h5-6,24-25H,2-4,7-9,17-18H2,1H3,(H,19,23)(H,20,27)(H,21,28).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate?

(2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate has a molecular weight of 414.42 g/mol, XLogP of -2.09, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate is sourced from PubChem (CID 54319212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).