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

C22H31N5O5S3 — CID 18261513

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18261513) has the molecular formula C22H31N5O5S3 and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18261513
• Molecular Formula: C22H31N5O5S3
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H31N5O5S3/c1-35-7-6-16(20(29)27-18(11-34)22(31)32)25-21(30)17(26-19(28)14(23)10-33)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,14,16-18,24,33-34H,6-8,10-11,23H2,1H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)
• InChIKey: IVVCTZAKZKIVAE-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 166.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	0.19
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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18261513) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is IVVCTZAKZKIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S3/c1-35-7-6-16(20(29)27-18(11-34)22(31)32)25-21(30)17(26-19(28)14(23)10-33)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,14,16-18,24,33-34H,6-8,10-11,23H2,1H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 541.72 g/mol, XLogP of 0.19, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18261513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).