4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid

C22H36N4O11 — CID 22823776

About 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid

4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 22823776) has the molecular formula C22H36N4O11 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 22823776
• Molecular Formula: C22H36N4O11
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.24
• IUPAC Name: 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OC(C)(C(=O)NC(CCC(=O)O)C(N)=O)C(=O)N1CCCCC1)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C22H36N4O11/c1-12(29)24-14(10-27)18(17(33)15(30)11-28)37-22(2,21(36)26-8-4-3-5-9-26)20(35)25-13(19(23)34)6-7-16(31)32/h10,13-15,17-18,28,30,33H,3-9,11H2,1-2H3,(H2,23,34)(H,24,29)(H,25,35)(H,31,32)/t13?,14-,15+,17+,18+,22?/m0/s1
• InChIKey: BEWGOBJVMODYRE-VBDBOHMISA-N
• XLogP: -3.60
• TPSA: 245.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 22823776) is 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](C=O)[C@@H](OC(C)(C(=O)NC(CCC(=O)O)C(N)=O)C(=O)N1CCCCC1)[C@H](O)[C@H](O)CO.

What is the InChIKey of 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is BEWGOBJVMODYRE-VBDBOHMISA-N. The full InChI is InChI=1S/C22H36N4O11/c1-12(29)24-14(10-27)18(17(33)15(30)11-28)37-22(2,21(36)26-8-4-3-5-9-26)20(35)25-13(19(23)34)6-7-16(31)32/h10,13-15,17-18,28,30,33H,3-9,11H2,1-2H3,(H2,23,34)(H,24,29)(H,25,35)(H,31,32)/t13?,14-,15+,17+,18+,22?/m0/s1.

What are the key properties of 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid?

4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 532.55 g/mol, XLogP of -3.60, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-2-methyl-3-oxo-3-piperidin-1-ylpropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22823776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).