1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C26H38N6O6 — CID 71339249

About 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 71339249) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 71339249
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)c1cccnc1)C(=O)NC(CCC(N)=O)C(=O)N1C(C(=O)O)CC2CCCCC21
• InChI: InChI=1S/C26H38N6O6/c27-12-4-3-8-18(30-23(34)17-7-5-13-29-15-17)24(35)31-19(10-11-22(28)33)25(36)32-20-9-2-1-6-16(20)14-21(32)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H2,28,33)(H,30,34)(H,31,35)(H,37,38)
• InChIKey: NOFGQEQHEIOIBW-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 197.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
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 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 71339249) is 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NCCCCC(NC(=O)c1cccnc1)C(=O)NC(CCC(N)=O)C(=O)N1C(C(=O)O)CC2CCCCC21.

What is the InChIKey of 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is NOFGQEQHEIOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c27-12-4-3-8-18(30-23(34)17-7-5-13-29-15-17)24(35)31-19(10-11-22(28)33)25(36)32-20-9-2-1-6-16(20)14-21(32)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H2,28,33)(H,30,34)(H,31,35)(H,37,38).

What are the key properties of 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 0.30, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-[[6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 71339249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).