2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C25H37N7O6 — CID 18481172

About 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18481172) has the molecular formula C25H37N7O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18481172
• Molecular Formula: C25H37N7O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H37N7O6/c1-14(22(34)32-20(25(37)38)12-15-13-29-18-7-3-2-6-16(15)18)30-24(36)19(8-4-5-11-26)31-23(35)17(27)9-10-21(28)33/h2-3,6-7,13-14,17,19-20,29H,4-5,8-12,26-27H2,1H3,(H2,28,33)(H,30,36)(H,31,35)(H,32,34)(H,37,38)
• InChIKey: LPNJKTMGJNFXMS-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 235.52 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	531.61
LogP ≤ 5	-1.01
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-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18481172) is 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is LPNJKTMGJNFXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O6/c1-14(22(34)32-20(25(37)38)12-15-13-29-18-7-3-2-6-16(15)18)30-24(36)19(8-4-5-11-26)31-23(35)17(27)9-10-21(28)33/h2-3,6-7,13-14,17,19-20,29H,4-5,8-12,26-27H2,1H3,(H2,28,33)(H,30,36)(H,31,35)(H,32,34)(H,37,38).

What are the key properties of 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 531.61 g/mol, XLogP of -1.01, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18481172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).