2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate

C40H43N7O4 — CID 21193965

About 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate

2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate (PubChem CID 21193965) has the molecular formula C40H43N7O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
• PubChem CID: 21193965
• Molecular Formula: C40H43N7O4
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.34
• IUPAC Name: 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCCc1ccccc1)C(C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(C(N)c1ccc(/C(N)=N/C(=O)c3ccccc3)cc1)n2C
• InChI: InChI=1S/C40H43N7O4/c1-40(38(49)47-23-10-11-24-47,46(3)39(50)51-25-22-27-12-6-4-7-13-27)31-20-21-33-32(26-31)43-36(45(33)2)34(41)28-16-18-29(19-17-28)35(42)44-37(48)30-14-8-5-9-15-30/h4-9,12-21,26,34H,10-11,22-25,41H2,1-3H3,(H2,42,44,48)
• InChIKey: MIOKOPWLASAVBS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 149.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?

The IUPAC name of 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate (CID 21193965) is 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?

The canonical SMILES for 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate is CN(C(=O)OCCc1ccccc1)C(C)(C(=O)N1CCCC1)c1ccc2c(c1)nc(C(N)c1ccc(/C(N)=N/C(=O)c3ccccc3)cc1)n2C.

What is the InChIKey of 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?

The InChIKey is MIOKOPWLASAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O4/c1-40(38(49)47-23-10-11-24-47,46(3)39(50)51-25-22-27-12-6-4-7-13-27)31-20-21-33-32(26-31)43-36(45(33)2)34(41)28-16-18-29(19-17-28)35(42)44-37(48)30-14-8-5-9-15-30/h4-9,12-21,26,34H,10-11,22-25,41H2,1-3H3,(H2,42,44,48).

What are the key properties of 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?

2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate has a molecular weight of 685.83 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 21193965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).