2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C24H36N6O5S — CID 18309195

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18309195) has the molecular formula C24H36N6O5S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18309195
• Molecular Formula: C24H36N6O5S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C24H36N6O5S/c1-36-11-9-19(24(34)35)29-21(31)14-28-23(33)20(30-22(32)17(26)7-4-5-10-25)12-15-13-27-18-8-3-2-6-16(15)18/h2-3,6,8,13,17,19-20,27H,4-5,7,9-12,14,25-26H2,1H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)
• InChIKey: IVWVWQNRRWOUDN-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18309195) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is IVWVWQNRRWOUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O5S/c1-36-11-9-19(24(34)35)29-21(31)14-28-23(33)20(30-22(32)17(26)7-4-5-10-25)12-15-13-27-18-8-3-2-6-16(15)18/h2-3,6,8,13,17,19-20,27H,4-5,7,9-12,14,25-26H2,1H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 520.66 g/mol, XLogP of 0.09, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18309195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).