(4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid

C16H28N4O12 — CID 152758581

About (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 152758581) has the molecular formula C16H28N4O12 and a molecular weight of 468.42 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 152758581
• Molecular Formula: C16H28N4O12
• Molecular Weight: 468.42 g/mol
• Exact Mass: 468.17
• IUPAC Name: (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NO[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)CO
• InChI: InChI=1S/C16H28N4O12/c17-15(30)7(1-2-12(27)28)19-16(31)9(4-22)20-32-14(13(29)10(25)5-23)8(3-21)18-11(26)6-24/h3,7-10,13-14,20,22-25,29H,1-2,4-6H2,(H2,17,30)(H,18,26)(H,19,31)(H,27,28)/t7-,8+,9+,10-,13-,14-/m1/s1
• InChIKey: TXEJKTUMWIBFIW-CGXZFFFVSA-N
• XLogP: -6.54
• TPSA: 278.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.42
LogP ≤ 5	-6.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid (CID 152758581) is (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NO[C@@H]([C@H](O)[C@H](O)CO)[C@H](C=O)NC(=O)CO.

What is the InChIKey of (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is TXEJKTUMWIBFIW-CGXZFFFVSA-N. The full InChI is InChI=1S/C16H28N4O12/c17-15(30)7(1-2-12(27)28)19-16(31)9(4-22)20-32-14(13(29)10(25)5-23)8(3-21)18-11(26)6-24/h3,7-10,13-14,20,22-25,29H,1-2,4-6H2,(H2,17,30)(H,18,26)(H,19,31)(H,27,28)/t7-,8+,9+,10-,13-,14-/m1/s1.

What are the key properties of (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 468.42 g/mol, XLogP of -6.54, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-amino-4-[[(2S)-3-hydroxy-2-[[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-[(2-hydroxyacetyl)amino]-1-oxohexan-3-yl]oxyamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 152758581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).