[5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid

C32H36N6O5 — CID 71092275

About [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid

[5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid (PubChem CID 71092275) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid
• PubChem CID: 71092275
• Molecular Formula: C32H36N6O5
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.27
• IUPAC Name: [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid
• SMILES: CC(C)C(N)C(=O)n1cc(CCCCN2CCN(c3ccc4oc(C(=O)NC(=O)O)cc4c3)CC2)c2cc(C#N)ccc21
• InChI: InChI=1S/C32H36N6O5/c1-20(2)29(34)31(40)38-19-22(25-15-21(18-33)6-8-26(25)38)5-3-4-10-36-11-13-37(14-12-36)24-7-9-27-23(16-24)17-28(43-27)30(39)35-32(41)42/h6-9,15-17,19-20,29H,3-5,10-14,34H2,1-2H3,(H,35,39)(H,41,42)
• InChIKey: SZGVQCLVTGWTLM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 157.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid?

The IUPAC name of [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid (CID 71092275) is [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid.

What is the SMILES notation for [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid?

The canonical SMILES for [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid is CC(C)C(N)C(=O)n1cc(CCCCN2CCN(c3ccc4oc(C(=O)NC(=O)O)cc4c3)CC2)c2cc(C#N)ccc21.

What is the InChIKey of [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid?

The InChIKey is SZGVQCLVTGWTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-20(2)29(34)31(40)38-19-22(25-15-21(18-33)6-8-26(25)38)5-3-4-10-36-11-13-37(14-12-36)24-7-9-27-23(16-24)17-28(43-27)30(39)35-32(41)42/h6-9,15-17,19-20,29H,3-5,10-14,34H2,1-2H3,(H,35,39)(H,41,42).

What are the key properties of [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid?

[5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid has a molecular weight of 584.68 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[1-(2-amino-3-methylbutanoyl)-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carbonyl]carbamic acid is sourced from PubChem (CID 71092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).