methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate

C29H38N6O5 — CID 66786269

About methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate

methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate (PubChem CID 66786269) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate
• PubChem CID: 66786269
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)CNC(=O)Nc3ccccc3C(=O)OC)C2)nc2ccccc21
• InChI: InChI=1S/C29H38N6O5/c1-39-16-8-15-35-25-13-6-5-12-24(25)32-27(35)20-9-7-14-34(19-20)26(36)17-21(30)18-31-29(38)33-23-11-4-3-10-22(23)28(37)40-2/h3-6,10-13,20-21H,7-9,14-19,30H2,1-2H3,(H2,31,33,38)
• InChIKey: FEHSIRMHFSHTEA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate?

The IUPAC name of methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate (CID 66786269) is methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate is COCCCn1c(C2CCCN(C(=O)CC(N)CNC(=O)Nc3ccccc3C(=O)OC)C2)nc2ccccc21.

What is the InChIKey of methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate?

The InChIKey is FEHSIRMHFSHTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-39-16-8-15-35-25-13-6-5-12-24(25)32-27(35)20-9-7-14-34(19-20)26(36)17-21(30)18-31-29(38)33-23-11-4-3-10-22(23)28(37)40-2/h3-6,10-13,20-21H,7-9,14-19,30H2,1-2H3,(H2,31,33,38).

What are the key properties of methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate?

methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate has a molecular weight of 550.66 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate is sourced from PubChem (CID 66786269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).