4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C21H34N6O11S2 — CID 18689559

About 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18689559) has the molecular formula C21H34N6O11S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18689559
• Molecular Formula: C21H34N6O11S2
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.17
• IUPAC Name: 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H34N6O11S2/c1-9(17(33)25-12(3-5-16(31)32)20(36)27-13(8-40)21(37)38)24-14(28)6-23-19(35)11(2-4-15(29)30)26-18(34)10(22)7-39/h9-13,39-40H,2-8,22H2,1H3,(H,23,35)(H,24,28)(H,25,33)(H,26,34)(H,27,36)(H,29,30)(H,31,32)(H,37,38)
• InChIKey: BGRSTMLDBROGEW-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 283.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18689559) is 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is CC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The InChIKey is BGRSTMLDBROGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O11S2/c1-9(17(33)25-12(3-5-16(31)32)20(36)27-13(8-40)21(37)38)24-14(28)6-23-19(35)11(2-4-15(29)30)26-18(34)10(22)7-39/h9-13,39-40H,2-8,22H2,1H3,(H,23,35)(H,24,28)(H,25,33)(H,26,34)(H,27,36)(H,29,30)(H,31,32)(H,37,38).

What are the key properties of 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 610.67 g/mol, XLogP of -3.94, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).