2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H34N6O6S — CID 18257278

About 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18257278) has the molecular formula C24H34N6O6S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18257278
• Molecular Formula: C24H34N6O6S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H34N6O6S/c1-12(2)20(30-22(33)17(7-8-19(26)31)28-21(32)15(25)11-37)23(34)29-18(24(35)36)9-13-10-27-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,20,27,37H,7-9,11,25H2,1-2H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: AGUJRGCYCSNOKX-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18257278) is 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is AGUJRGCYCSNOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6S/c1-12(2)20(30-22(33)17(7-8-19(26)31)28-21(32)15(25)11-37)23(34)29-18(24(35)36)9-13-10-27-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,20,27,37H,7-9,11,25H2,1-2H3,(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-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 534.64 g/mol, XLogP of -0.57, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18257278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).