2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C24H34N6O6S2 — CID 19944536

About 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19944536) has the molecular formula C24H34N6O6S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19944536
• Molecular Formula: C24H34N6O6S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H34N6O6S2/c1-38-9-8-18(24(35)36)29-23(34)19(12-37)30-22(33)17(6-7-20(26)31)28-21(32)15(25)10-13-11-27-16-5-3-2-4-14(13)16/h2-5,11,15,17-19,27,37H,6-10,12,25H2,1H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: JQVWKXAMODTXGQ-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19944536) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is JQVWKXAMODTXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6S2/c1-38-9-8-18(24(35)36)29-23(34)19(12-37)30-22(33)17(6-7-20(26)31)28-21(32)15(25)10-13-11-27-16-5-3-2-4-14(13)16/h2-5,11,15,17-19,27,37H,6-10,12,25H2,1H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36).

What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 566.71 g/mol, XLogP of -0.47, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19944536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).