2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid

C28H36N6O6 — CID 67778576

About 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid (PubChem CID 67778576) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
• PubChem CID: 67778576
• Molecular Formula: C28H36N6O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(=O)O)[nH]1
• InChI: InChI=1S/C28H36N6O6/c1-16(2)13-21(31-28(40)34-11-7-3-4-8-12-34)25(35)30-20(14-17-15-29-19-10-6-5-9-18(17)19)24-32-22(26(36)37)23(33-24)27(38)39/h5-6,9-10,15-16,20-21,29H,3-4,7-8,11-14H2,1-2H3,(H,30,35)(H,31,40)(H,32,33)(H,36,37)(H,38,39)/t20-,21+/m1/s1
• InChIKey: XKOMSJXXNAICIM-RTWAWAEBSA-N
• XLogP: 3.69
• TPSA: 180.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid?

The IUPAC name of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid (CID 67778576) is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid.

What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid?

The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(=O)O)[nH]1.

What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid?

The InChIKey is XKOMSJXXNAICIM-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-16(2)13-21(31-28(40)34-11-7-3-4-8-12-34)25(35)30-20(14-17-15-29-19-10-6-5-9-18(17)19)24-32-22(26(36)37)23(33-24)27(38)39/h5-6,9-10,15-16,20-21,29H,3-4,7-8,11-14H2,1-2H3,(H,30,35)(H,31,40)(H,32,33)(H,36,37)(H,38,39)/t20-,21+/m1/s1.

What are the key properties of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid?

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 67778576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).