methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate

C30H48N4O3 — CID 58770915

About methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate

methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate (PubChem CID 58770915) has the molecular formula C30H48N4O3 and a molecular weight of 512.74 g/mol. Its IUPAC name is methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate
• PubChem CID: 58770915
• Molecular Formula: C30H48N4O3
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.37
• IUPAC Name: methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate
• SMILES: COC(=O)CCCCc1nc2ccc(C(=O)N(CC(C)C)CC(C)C)cc2n1CCCN1CCCCC1
• InChI: InChI=1S/C30H48N4O3/c1-23(2)21-33(22-24(3)4)30(36)25-14-15-26-27(20-25)34(19-11-18-32-16-9-6-10-17-32)28(31-26)12-7-8-13-29(35)37-5/h14-15,20,23-24H,6-13,16-19,21-22H2,1-5H3
• InChIKey: FQGWQZJXPISWBA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate?

The IUPAC name of methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate (CID 58770915) is methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate.

What is the SMILES notation for methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate?

The canonical SMILES for methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate is COC(=O)CCCCc1nc2ccc(C(=O)N(CC(C)C)CC(C)C)cc2n1CCCN1CCCCC1.

What is the InChIKey of methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate?

The InChIKey is FQGWQZJXPISWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O3/c1-23(2)21-33(22-24(3)4)30(36)25-14-15-26-27(20-25)34(19-11-18-32-16-9-6-10-17-32)28(31-26)12-7-8-13-29(35)37-5/h14-15,20,23-24H,6-13,16-19,21-22H2,1-5H3.

What are the key properties of methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate?

methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate has a molecular weight of 512.74 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate is sourced from PubChem (CID 58770915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).