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

C23H34N4O10S — CID 22823830

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

5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22823830) has the molecular formula C23H34N4O10S and a molecular weight of 558.61 g/mol. Its IUPAC name is 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22823830
• Molecular Formula: C23H34N4O10S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.20
• IUPAC Name: 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC(NC(=O)CO[C@H](C(C=O)Nc1ccccc1)[C@H](O)[C@H](O)CO)C(=O)NC(CCC(=O)O)C(N)=O
• InChI: InChI=1S/C23H34N4O10S/c1-38-12-16(23(36)27-14(22(24)35)7-8-19(32)33)26-18(31)11-37-21(20(34)17(30)10-29)15(9-28)25-13-5-3-2-4-6-13/h2-6,9,14-17,20-21,25,29-30,34H,7-8,10-12H2,1H3,(H2,24,35)(H,26,31)(H,27,36)(H,32,33)/t14?,15?,16?,17-,20-,21-/m1/s1
• InChIKey: WHMGRHGJBOXDCY-FVLSIOMWSA-N
• XLogP: -2.55
• TPSA: 237.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	8
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 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 22823830) is 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid is CSCC(NC(=O)CO[C@H](C(C=O)Nc1ccccc1)[C@H](O)[C@H](O)CO)C(=O)NC(CCC(=O)O)C(N)=O.

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

The InChIKey is WHMGRHGJBOXDCY-FVLSIOMWSA-N. The full InChI is InChI=1S/C23H34N4O10S/c1-38-12-16(23(36)27-14(22(24)35)7-8-19(32)33)26-18(31)11-37-21(20(34)17(30)10-29)15(9-28)25-13-5-3-2-4-6-13/h2-6,9,14-17,20-21,25,29-30,34H,7-8,10-12H2,1H3,(H2,24,35)(H,26,31)(H,27,36)(H,32,33)/t14?,15?,16?,17-,20-,21-/m1/s1.

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

5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 558.61 g/mol, XLogP of -2.55, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[2-[[2-[(2R,3R,4R,5R)-2-anilino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]-3-methylsulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22823830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).