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

C20H34N4O11 — CID 22823824

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

4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid (PubChem CID 22823824) has the molecular formula C20H34N4O11 and a molecular weight of 506.51 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]oxypropanoylamino]propanoylamino]-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]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
• PubChem CID: 22823824
• Molecular Formula: C20H34N4O11
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N(C)[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C20H34N4O11/c1-9(19(33)23-12(18(21)32)5-6-15(29)30)22-20(34)10(2)35-17(16(31)14(28)8-26)13(7-25)24(4)11(3)27/h7,9-10,12-14,16-17,26,28,31H,5-6,8H2,1-4H3,(H2,21,32)(H,22,34)(H,23,33)(H,29,30)/t9?,10?,12?,13-,14+,16+,17+/m0/s1
• InChIKey: JEILCGMRPFNYFX-GJYLCUPESA-N
• XLogP: -4.14
• TPSA: 245.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	-4.14
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]oxypropanoylamino]propanoylamino]-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]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid (CID 22823824) is 4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-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]oxypropanoylamino]propanoylamino]-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]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid is CC(=O)N(C)[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)C(=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-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

The InChIKey is JEILCGMRPFNYFX-GJYLCUPESA-N. The full InChI is InChI=1S/C20H34N4O11/c1-9(19(33)23-12(18(21)32)5-6-15(29)30)22-20(34)10(2)35-17(16(31)14(28)8-26)13(7-25)24(4)11(3)27/h7,9-10,12-14,16-17,26,28,31H,5-6,8H2,1-4H3,(H2,21,32)(H,22,34)(H,23,33)(H,29,30)/t9?,10?,12?,13-,14+,16+,17+/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]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid?

4-[2-[2-[(2R,3R,4R,5R)-2-[acetyl(methyl)amino]-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid has a molecular weight of 506.51 g/mol, XLogP of -4.14, 16 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]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22823824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).