6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C25H36N6O7 — CID 18239439

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18239439) has the molecular formula C25H36N6O7 and a molecular weight of 532.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 18239439
• Molecular Formula: C25H36N6O7
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26
• IUPAC Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C25H36N6O7/c1-14(27)22(34)31-20(12-15-13-28-17-7-3-2-6-16(15)17)24(36)29-18(9-10-21(32)33)23(35)30-19(25(37)38)8-4-5-11-26/h2-3,6-7,13-14,18-20,28H,4-5,8-12,26-27H2,1H3,(H,29,36)(H,30,35)(H,31,34)(H,32,33)(H,37,38)
• InChIKey: IHFFWPGPFSABMS-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	-0.41
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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18239439) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is IHFFWPGPFSABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O7/c1-14(27)22(34)31-20(12-15-13-28-17-7-3-2-6-16(15)17)24(36)29-18(9-10-21(32)33)23(35)30-19(25(37)38)8-4-5-11-26/h2-3,6-7,13-14,18-20,28H,4-5,8-12,26-27H2,1H3,(H,29,36)(H,30,35)(H,31,34)(H,32,33)(H,37,38).

What are the key properties of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 532.60 g/mol, XLogP of -0.41, 16 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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).