2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid

C26H40N6O5 — CID 19946256

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 19946256) has the molecular formula C26H40N6O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 19946256
• Molecular Formula: C26H40N6O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.31
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C26H40N6O5/c1-15(2)12-22(25(35)31-21(10-6-7-11-27)24(34)30-16(3)26(36)37)32-23(33)19(28)13-17-14-29-20-9-5-4-8-18(17)20/h4-5,8-9,14-16,19,21-22,29H,6-7,10-13,27-28H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)(H,36,37)
• InChIKey: NMHYMBLRERJMHC-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	0.77
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 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid (CID 19946256) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is NMHYMBLRERJMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O5/c1-15(2)12-22(25(35)31-21(10-6-7-11-27)24(34)30-16(3)26(36)37)32-23(33)19(28)13-17-14-29-20-9-5-4-8-18(17)20/h4-5,8-9,14-16,19,21-22,29H,6-7,10-13,27-28H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)(H,36,37).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid?

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 0.77, 15 rotatable bonds, 7 hydrogen bond donors, and 6 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]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 19946256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).