6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid

C26H41N7O5 — CID 18309054

About 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 18309054) has the molecular formula C26H41N7O5 and a molecular weight of 531.66 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18309054
• Molecular Formula: C26H41N7O5
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.32
• IUPAC Name: 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C26H41N7O5/c1-16(23(34)32-21(26(37)38)11-5-7-13-28)31-25(36)22(33-24(35)19(29)9-4-6-12-27)14-17-15-30-20-10-3-2-8-18(17)20/h2-3,8,10,15-16,19,21-22,30H,4-7,9,11-14,27-29H2,1H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)
• InChIKey: LIGNKYPISVYXEK-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 218.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	8
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 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid (CID 18309054) is 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid.

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

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

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

The InChIKey is LIGNKYPISVYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O5/c1-16(23(34)32-21(26(37)38)11-5-7-13-28)31-25(36)22(33-24(35)19(29)9-4-6-12-27)14-17-15-30-20-10-3-2-8-18(17)20/h2-3,8,10,15-16,19,21-22,30H,4-7,9,11-14,27-29H2,1H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38).

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

6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 531.66 g/mol, XLogP of -0.15, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18309054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).