[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid

C32H35N7O4 — CID 173239006

About [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid

[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid (PubChem CID 173239006) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid
• PubChem CID: 173239006
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3cc([C@](C)(C(=O)N4CCCC4)N(C)C(=O)O)ccc3n2C)cc1
• InChI: InChI=1S/C32H35N7O4/c1-32(38(3)31(42)43,30(41)39-17-7-8-18-39)23-13-16-26-25(19-23)35-27(37(26)2)20-34-24-14-11-21(12-15-24)28(33)36-29(40)22-9-5-4-6-10-22/h4-6,9-16,19,34H,7-8,17-18,20H2,1-3H3,(H,42,43)(H2,33,36,40)/t32-/m1/s1
• InChIKey: PEDLLLVZZORHBQ-JGCGQSQUSA-N
• XLogP: 4.39
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid (CID 173239006) is [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3cc([C@](C)(C(=O)N4CCCC4)N(C)C(=O)O)ccc3n2C)cc1.

What is the InChIKey of [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid?

The InChIKey is PEDLLLVZZORHBQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-32(38(3)31(42)43,30(41)39-17-7-8-18-39)23-13-16-26-25(19-23)35-27(37(26)2)20-34-24-14-11-21(12-15-24)28(33)36-29(40)22-9-5-4-6-10-22/h4-6,9-16,19,34H,7-8,17-18,20H2,1-3H3,(H,42,43)(H2,33,36,40)/t32-/m1/s1.

What are the key properties of [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid?

[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid has a molecular weight of 581.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 173239006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).