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

C21H36N4O11 — CID 22823826

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

4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 22823826) has the molecular formula C21H36N4O11 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 22823826
• Molecular Formula: C21H36N4O11
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N(C)[C@@H](C=O)[C@@H](OCC(=O)NC(C(=O)NC(CCC(=O)O)C(N)=O)C(C)C)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C21H36N4O11/c1-10(2)17(21(35)23-12(20(22)34)5-6-16(31)32)24-15(30)9-36-19(18(33)14(29)8-27)13(7-26)25(4)11(3)28/h7,10,12-14,17-19,27,29,33H,5-6,8-9H2,1-4H3,(H2,22,34)(H,23,35)(H,24,30)(H,31,32)/t12?,13-,14+,17?,18+,19+/m0/s1
• InChIKey: JZDYOUAFTDOXJC-YGOBIIGWSA-N
• XLogP: -3.89
• TPSA: 245.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	7
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-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid (CID 22823826) is 4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid.

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

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

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

The InChIKey is JZDYOUAFTDOXJC-YGOBIIGWSA-N. The full InChI is InChI=1S/C21H36N4O11/c1-10(2)17(21(35)23-12(20(22)34)5-6-16(31)32)24-15(30)9-36-19(18(33)14(29)8-27)13(7-26)25(4)11(3)28/h7,10,12-14,17-19,27,29,33H,5-6,8-9H2,1-4H3,(H2,22,34)(H,23,35)(H,24,30)(H,31,32)/t12?,13-,14+,17?,18+,19+/m0/s1.

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

4-[[2-[[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 520.54 g/mol, XLogP of -3.89, 17 rotatable bonds, 7 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-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22823826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).