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

C28H35N5O5S2 — CID 19943918

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19943918) has the molecular formula C28H35N5O5S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19943918
• Molecular Formula: C28H35N5O5S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H35N5O5S2/c1-40-12-11-22(28(37)38)31-26(35)23(13-17-7-3-2-4-8-17)32-27(36)24(16-39)33-25(34)20(29)14-18-15-30-21-10-6-5-9-19(18)21/h2-10,15,20,22-24,30,39H,11-14,16,29H2,1H3,(H,31,35)(H,32,36)(H,33,34)(H,37,38)
• InChIKey: KKFXMMVEDVXLKO-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19943918) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is KKFXMMVEDVXLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S2/c1-40-12-11-22(28(37)38)31-26(35)23(13-17-7-3-2-4-8-17)32-27(36)24(16-39)33-25(34)20(29)14-18-15-30-21-10-6-5-9-19(18)21/h2-10,15,20,22-24,30,39H,11-14,16,29H2,1H3,(H,31,35)(H,32,36)(H,33,34)(H,37,38).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 585.75 g/mol, XLogP of 1.50, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).