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

C23H32N6O6S2 — CID 18255635

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

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18255635) has the molecular formula C23H32N6O6S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18255635
• Molecular Formula: C23H32N6O6S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C23H32N6O6S2/c1-37-7-6-16(23(34)35)27-21(32)17(8-12-10-26-15-5-3-2-4-13(12)15)29-22(33)18(9-19(25)30)28-20(31)14(24)11-36/h2-5,10,14,16-18,26,36H,6-9,11,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
• InChIKey: FIKQIGMXIGVBFT-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 209.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	-0.87
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-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18255635) is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is FIKQIGMXIGVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6S2/c1-37-7-6-16(23(34)35)27-21(32)17(8-12-10-26-15-5-3-2-4-13(12)15)29-22(33)18(9-19(25)30)28-20(31)14(24)11-36/h2-5,10,14,16-18,26,36H,6-9,11,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35).

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

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 552.68 g/mol, XLogP of -0.87, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).