2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

C25H37N5O5S — CID 18262413

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18262413) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18262413
• Molecular Formula: C25H37N5O5S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C25H37N5O5S/c1-5-14(4)21(25(34)35)30-23(32)19(10-15-11-27-18-9-7-6-8-16(15)18)28-24(33)20(13(2)3)29-22(31)17(26)12-36/h6-9,11,13-14,17,19-21,27,36H,5,10,12,26H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)
• InChIKey: LESHTXAJLNILOS-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18262413) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is LESHTXAJLNILOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5S/c1-5-14(4)21(25(34)35)30-23(32)19(10-15-11-27-18-9-7-6-8-16(15)18)28-24(33)20(13(2)3)29-22(31)17(26)12-36/h6-9,11,13-14,17,19-21,27,36H,5,10,12,26H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 519.67 g/mol, XLogP of 1.21, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18262413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).