tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C36H43N3O5 — CID 67881313

About tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67881313) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67881313
• Molecular Formula: C36H43N3O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.32
• IUPAC Name: tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2c(C)cc(C(=O)NC(C(C)=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O5/c1-9-12-31-37-33-23(4)19-27(34(41)38-32(22(2)3)24(5)40)20-29(33)39(31)21-25-15-17-26(18-16-25)28-13-10-11-14-30(28)43-35(42)44-36(6,7)8/h10-11,13-20,22,32H,9,12,21H2,1-8H3,(H,38,41)
• InChIKey: DBXBSRPSQLDNMK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67881313) is tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(C(=O)NC(C(C)=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is DBXBSRPSQLDNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-9-12-31-37-33-23(4)19-27(34(41)38-32(22(2)3)24(5)40)20-29(33)39(31)21-25-15-17-26(18-16-25)28-13-10-11-14-30(28)43-35(42)44-36(6,7)8/h10-11,13-20,22,32H,9,12,21H2,1-8H3,(H,38,41).

What are the key properties of tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 597.76 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[4-methyl-6-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67881313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).