3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium

C16H29N4O8Tl — CID 143550107

About 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium

3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium (PubChem CID 143550107) has the molecular formula C16H29N4O8Tl and a molecular weight of 609.81 g/mol. Its IUPAC name is 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium.

Molecular Properties

• Compound Name: 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium
• PubChem CID: 143550107
• Molecular Formula: C16H29N4O8Tl
• Molecular Weight: 609.81 g/mol
• Exact Mass: 610.17
• IUPAC Name: 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium
• SMILES: CC(NC(=O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1O)C(=O)NCCC[Tl]
• InChI: InChI=1S/C16H29N4O8.Tl/c1-3-4-18-14(26)7(2)19-15(27)8(17)5-10(22)20-16-13(25)12(24)11(23)9(6-21)28-16;/h7-9,11-13,16,21,23-25H,1,3-6,17H2,2H3,(H,18,26)(H,19,27)(H,20,22)
• InChIKey: QBYDSMZFCPANBA-UHFFFAOYSA-N
• XLogP: -4.78
• TPSA: 203.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	-4.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium?

The IUPAC name of 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium (CID 143550107) is 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium.

What is the SMILES notation for 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium?

The canonical SMILES for 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium is CC(NC(=O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1O)C(=O)NCCC[Tl].

What is the InChIKey of 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium?

The InChIKey is QBYDSMZFCPANBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N4O8.Tl/c1-3-4-18-14(26)7(2)19-15(27)8(17)5-10(22)20-16-13(25)12(24)11(23)9(6-21)28-16;/h7-9,11-13,16,21,23-25H,1,3-6,17H2,2H3,(H,18,26)(H,19,27)(H,20,22);.

What are the key properties of 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium?

3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium has a molecular weight of 609.81 g/mol, XLogP of -4.78, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium is sourced from PubChem (CID 143550107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).