methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate

C27H34N4O6 — CID 166454170

About methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate

methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate (PubChem CID 166454170) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
• PubChem CID: 166454170
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1cccc(C(=O)Nc2nc3cc(CO)ccc3n2CCCCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)28-13-6-5-7-14-31-22-12-11-18(17-32)15-21(22)29-25(31)30-23(33)19-9-8-10-20(16-19)24(34)36-4/h8-12,15-16,32H,5-7,13-14,17H2,1-4H3,(H,28,35)(H,29,30,33)
• InChIKey: LSTWAMMRNPPUNK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.26
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 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The IUPAC name of methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate (CID 166454170) is methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nc3cc(CO)ccc3n2CCCCCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

The InChIKey is LSTWAMMRNPPUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)28-13-6-5-7-14-31-22-12-11-18(17-32)15-21(22)29-25(31)30-23(33)19-9-8-10-20(16-19)24(34)36-4/h8-12,15-16,32H,5-7,13-14,17H2,1-4H3,(H,28,35)(H,29,30,33).

What are the key properties of methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate?

methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 166454170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).