5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

C26H31N9O6 — CID 22614682

About 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (PubChem CID 22614682) has the molecular formula C26H31N9O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
• PubChem CID: 22614682
• Molecular Formula: C26H31N9O6
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
• SMILES: CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCCC(NC(=O)c2cnc[nH]2)C1=O
• InChI: InChI=1S/C26H31N9O6/c1-16(34-10-6-5-9-18(26(34)41)29-25(40)20-13-27-15-28-20)24(39)30-19(12-23(37)38)21(36)14-35-22(31-32-33-35)11-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,18-19H,5-6,9-12,14H2,1H3,(H,27,28)(H,29,40)(H,30,39)(H,37,38)
• InChIKey: BPFGEZDSQKDWJD-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 205.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?

The IUPAC name of 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (CID 22614682) is 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.

What is the SMILES notation for 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?

The canonical SMILES for 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCCC(NC(=O)c2cnc[nH]2)C1=O.

What is the InChIKey of 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?

The InChIKey is BPFGEZDSQKDWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O6/c1-16(34-10-6-5-9-18(26(34)41)29-25(40)20-13-27-15-28-20)24(39)30-19(12-23(37)38)21(36)14-35-22(31-32-33-35)11-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,18-19H,5-6,9-12,14H2,1H3,(H,27,28)(H,29,40)(H,30,39)(H,37,38).

What are the key properties of 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?

5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid has a molecular weight of 565.59 g/mol, XLogP of -0.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22614682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).