2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H32N6O5S — CID 18239425

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

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18239425) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18239425
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H32N6O5S/c1-15(29)25(35)32-22(10-16-12-30-20-8-4-2-6-18(16)20)26(36)34-24(14-40)27(37)33-23(28(38)39)11-17-13-31-21-9-5-3-7-19(17)21/h2-9,12-13,15,22-24,30-31,40H,10-11,14,29H2,1H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39)
• InChIKey: BMEVALNUILZSNA-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 182.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18239425) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is BMEVALNUILZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-15(29)25(35)32-22(10-16-12-30-20-8-4-2-6-18(16)20)26(36)34-24(14-40)27(37)33-23(28(38)39)11-17-13-31-21-9-5-3-7-19(17)21/h2-9,12-13,15,22-24,30-31,40H,10-11,14,29H2,1H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39).

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

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 564.67 g/mol, XLogP of 1.25, 12 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).