2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C33H42N10O6 — CID 178168189

About 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 178168189) has the molecular formula C33H42N10O6 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 178168189
• Molecular Formula: C33H42N10O6
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.33
• IUPAC Name: 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CNc1nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c2n1C/C=C/Cn1c(NC(C)=O)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C33H42N10O6/c1-20(44)38-32-40-23-13-21(29(34)45)15-25(47-3)27(23)43(32)10-5-4-9-42-28-24(39-31(42)36-2)14-22(30(35)46)16-26(28)48-11-6-8-41-18-33(19-41)17-37-7-12-49-33/h4-5,13-16,37H,6-12,17-19H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,39)(H,38,40,44)/b5-4+
• InChIKey: KJDYBQGQHRACJV-SNAWJCMRSA-N
• XLogP: 1.29
• TPSA: 205.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 178168189) is 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CNc1nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c2n1C/C=C/Cn1c(NC(C)=O)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is KJDYBQGQHRACJV-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H42N10O6/c1-20(44)38-32-40-23-13-21(29(34)45)15-25(47-3)27(23)43(32)10-5-4-9-42-28-24(39-31(42)36-2)14-22(30(35)46)16-26(28)48-11-6-8-41-18-33(19-41)17-37-7-12-49-33/h4-5,13-16,37H,6-12,17-19H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,39)(H,38,40,44)/b5-4+.

What are the key properties of 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 674.76 g/mol, XLogP of 1.29, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 178168189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).