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

C17H28N4O11 — CID 18601701

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

4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 18601701) has the molecular formula C17H28N4O11 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 18601701
• Molecular Formula: C17H28N4O11
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.18
• IUPAC Name: 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NCC(=O)NC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C17H28N4O11/c1-8(24)20-10(5-22)16(15(30)11(25)6-23)32-7-13(27)19-4-12(26)21-9(17(18)31)2-3-14(28)29/h5,9-11,15-16,23,25,30H,2-4,6-7H2,1H3,(H2,18,31)(H,19,27)(H,20,24)(H,21,26)(H,28,29)/t9?,10-,11+,15+,16+/m0/s1
• InChIKey: DIPNZTRONYNMNF-CVQYFGKHSA-N
• XLogP: -5.26
• TPSA: 254.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	-5.26
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-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (CID 18601701) is 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

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

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

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

The InChIKey is DIPNZTRONYNMNF-CVQYFGKHSA-N. The full InChI is InChI=1S/C17H28N4O11/c1-8(24)20-10(5-22)16(15(30)11(25)6-23)32-7-13(27)19-4-12(26)21-9(17(18)31)2-3-14(28)29/h5,9-11,15-16,23,25,30H,2-4,6-7H2,1H3,(H2,18,31)(H,19,27)(H,20,24)(H,21,26)(H,28,29)/t9?,10-,11+,15+,16+/m0/s1.

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

4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 464.43 g/mol, XLogP of -5.26, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 18601701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).