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

C26H39N7O6S — CID 18309095

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18309095) has the molecular formula C26H39N7O6S and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18309095
• Molecular Formula: C26H39N7O6S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C26H39N7O6S/c1-40-11-9-19(26(38)39)31-25(37)21(13-22(29)34)33-24(36)20(32-23(35)17(28)7-4-5-10-27)12-15-14-30-18-8-3-2-6-16(15)18/h2-3,6,8,14,17,19-21,30H,4-5,7,9-13,27-28H2,1H3,(H2,29,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39)
• InChIKey: KQKUCPLUDMHQHE-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18309095) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is KQKUCPLUDMHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O6S/c1-40-11-9-19(26(38)39)31-25(37)21(13-22(29)34)33-24(36)20(32-23(35)17(28)7-4-5-10-27)12-15-14-30-18-8-3-2-6-16(15)18/h2-3,6,8,14,17,19-21,30H,4-5,7,9-13,27-28H2,1H3,(H2,29,34)(H,31,37)(H,32,35)(H,33,36)(H,38,39).

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 577.71 g/mol, XLogP of -0.67, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18309095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).