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

C23H39N5O12 — CID 22823809

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

2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 22823809) has the molecular formula C23H39N5O12 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22823809
• Molecular Formula: C23H39N5O12
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NC(C)C(=O)NC(CCC(=O)NC(C(=O)O)C(C)C)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C23H39N5O12/c1-10(2)18(23(38)39)28-16(33)6-5-13(21(24)36)27-22(37)11(3)25-17(34)9-40-20(19(35)15(32)8-30)14(7-29)26-12(4)31/h7,10-11,13-15,18-20,30,32,35H,5-6,8-9H2,1-4H3,(H2,24,36)(H,25,34)(H,26,31)(H,27,37)(H,28,33)(H,38,39)/t11?,13?,14-,15+,18?,19+,20+/m0/s1
• InChIKey: VUDFZBHUPIEKMK-ZYXCIUFXSA-N
• XLogP: -4.73
• TPSA: 283.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 22823809) is 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is VUDFZBHUPIEKMK-ZYXCIUFXSA-N. The full InChI is InChI=1S/C23H39N5O12/c1-10(2)18(23(38)39)28-16(33)6-5-13(21(24)36)27-22(37)11(3)25-17(34)9-40-20(19(35)15(32)8-30)14(7-29)26-12(4)31/h7,10-11,13-15,18-20,30,32,35H,5-6,8-9H2,1-4H3,(H2,24,36)(H,25,34)(H,26,31)(H,27,37)(H,28,33)(H,38,39)/t11?,13?,14-,15+,18?,19+,20+/m0/s1.

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

2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 577.59 g/mol, XLogP of -4.73, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22823809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).