6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C25H38N6O5 — CID 18239716

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18239716) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18239716
• Molecular Formula: C25H38N6O5
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.29
• IUPAC Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C25H38N6O5/c1-14(2)21(24(34)29-19(25(35)36)10-6-7-11-26)31-23(33)20(30-22(32)15(3)27)12-16-13-28-18-9-5-4-8-17(16)18/h4-5,8-9,13-15,19-21,28H,6-7,10-12,26-27H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)
• InChIKey: ZPUHJKBBDIJDQI-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18239716) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is ZPUHJKBBDIJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-14(2)21(24(34)29-19(25(35)36)10-6-7-11-26)31-23(33)20(30-22(32)15(3)27)12-16-13-28-18-9-5-4-8-17(16)18/h4-5,8-9,13-15,19-21,28H,6-7,10-12,26-27H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36).

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

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 502.62 g/mol, XLogP of 0.38, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18239716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).