2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

C26H31N5O5S — CID 18254838

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

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18254838) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18254838
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H31N5O5S/c1-15(29-24(33)19(27)14-37)23(32)30-21(12-17-13-28-20-10-6-5-9-18(17)20)25(34)31-22(26(35)36)11-16-7-3-2-4-8-16/h2-10,13,15,19,21-22,28,37H,11-12,14,27H2,1H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)
• InChIKey: OTOMRDCHJMHXIR-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	0.77
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]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 18254838) is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is OTOMRDCHJMHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-15(29-24(33)19(27)14-37)23(32)30-21(12-17-13-28-20-10-6-5-9-18(17)20)25(34)31-22(26(35)36)11-16-7-3-2-4-8-16/h2-10,13,15,19,21-22,28,37H,11-12,14,27H2,1H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36).

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

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 525.63 g/mol, XLogP of 0.77, 12 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]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18254838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).