2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid

C24H34N6O7 — CID 19942275

About 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid (PubChem CID 19942275) has the molecular formula C24H34N6O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid
• PubChem CID: 19942275
• Molecular Formula: C24H34N6O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H34N6O7/c1-13(28-22(34)16(26)10-14-12-27-17-7-3-2-6-15(14)17)21(33)29-18(8-4-5-9-25)23(35)30-19(24(36)37)11-20(31)32/h2-3,6-7,12-13,16,18-19,27H,4-5,8-11,25-26H2,1H3,(H,28,34)(H,29,33)(H,30,35)(H,31,32)(H,36,37)
• InChIKey: WBHFZNGRBRXDTI-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-0.80
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 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid (CID 19942275) is 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is WBHFZNGRBRXDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O7/c1-13(28-22(34)16(26)10-14-12-27-17-7-3-2-6-15(14)17)21(33)29-18(8-4-5-9-25)23(35)30-19(24(36)37)11-20(31)32/h2-3,6-7,12-13,16,18-19,27H,4-5,8-11,25-26H2,1H3,(H,28,34)(H,29,33)(H,30,35)(H,31,32)(H,36,37).

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

2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid has a molecular weight of 518.57 g/mol, XLogP of -0.80, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 19942275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).