4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid

C18H30N4O11 — CID 57047494

About 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid

4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid (PubChem CID 57047494) has the molecular formula C18H30N4O11 and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid
• PubChem CID: 57047494
• Molecular Formula: C18H30N4O11
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NCCC(=O)NC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C18H30N4O11/c1-9(25)21-11(6-23)17(16(31)12(26)7-24)33-8-14(28)20-5-4-13(27)22-10(18(19)32)2-3-15(29)30/h6,10-12,16-17,24,26,31H,2-5,7-8H2,1H3,(H2,19,32)(H,20,28)(H,21,25)(H,22,27)(H,29,30)/t10?,11-,12+,16+,17+/m0/s1
• InChIKey: CREIJADJXNIXSZ-JQFCKIBMSA-N
• XLogP: -4.87
• TPSA: 254.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid (CID 57047494) is 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NCCC(=O)NC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid?

The InChIKey is CREIJADJXNIXSZ-JQFCKIBMSA-N. The full InChI is InChI=1S/C18H30N4O11/c1-9(25)21-11(6-23)17(16(31)12(26)7-24)33-8-14(28)20-5-4-13(27)22-10(18(19)32)2-3-15(29)30/h6,10-12,16-17,24,26,31H,2-5,7-8H2,1H3,(H2,19,32)(H,20,28)(H,21,25)(H,22,27)(H,29,30)/t10?,11-,12+,16+,17+/m0/s1.

What are the key properties of 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid?

4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid has a molecular weight of 478.46 g/mol, XLogP of -4.87, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 57047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).