2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine

C33H36N8O2 — CID 89260326

About 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine

2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine (PubChem CID 89260326) has the molecular formula C33H36N8O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
• PubChem CID: 89260326
• Molecular Formula: C33H36N8O2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(C#N)c3)n4[C@H](C=O)CCCN=C(N)N)CC2C)c1
• InChI: InChI=1S/C33H36N8O2/c1-22-6-3-9-27(16-22)40-15-14-39(20-23(40)2)32(43)26-11-12-30-29(18-26)38-31(25-8-4-7-24(17-25)19-34)41(30)28(21-42)10-5-13-37-33(35)36/h3-4,6-9,11-12,16-18,21,23,28H,5,10,13-15,20H2,1-2H3,(H4,35,36,37)/t23?,28-/m0/s1
• InChIKey: AKMFJSAFQODXAF-WOKNPCPGSA-N
• XLogP: 4.03
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine?

The IUPAC name of 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine (CID 89260326) is 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine.

What is the SMILES notation for 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine?

The canonical SMILES for 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(C#N)c3)n4[C@H](C=O)CCCN=C(N)N)CC2C)c1.

What is the InChIKey of 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine?

The InChIKey is AKMFJSAFQODXAF-WOKNPCPGSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-22-6-3-9-27(16-22)40-15-14-39(20-23(40)2)32(43)26-11-12-30-29(18-26)38-31(25-8-4-7-24(17-25)19-34)41(30)28(21-42)10-5-13-37-33(35)36/h3-4,6-9,11-12,16-18,21,23,28H,5,10,13-15,20H2,1-2H3,(H4,35,36,37)/t23?,28-/m0/s1.

What are the key properties of 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine?

2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine has a molecular weight of 576.71 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine is sourced from PubChem (CID 89260326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).