ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

C39H55N7O6 — CID 173253241

About ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (PubChem CID 173253241) has the molecular formula C39H55N7O6 and a molecular weight of 717.91 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
• PubChem CID: 173253241
• Molecular Formula: C39H55N7O6
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.42
• IUPAC Name: ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
• SMILES: [H]/N=C(\NC(=O)OCCCCCCCC)c1ccc(C(N)c2nc3cc(C(C)(CNCC(=O)CC(=O)OCC)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C39H55N7O6/c1-5-7-8-9-10-13-22-52-38(50)44-35(41)28-16-14-27(15-17-28)34(40)36-43-31-23-29(18-19-32(31)45(36)4)39(3,37(49)46-20-11-12-21-46)26-42-25-30(47)24-33(48)51-6-2/h14-19,23,34,42H,5-13,20-22,24-26,40H2,1-4H3,(H2,41,44,50)
• InChIKey: MMPHRZDLCBCNBL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 181.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The IUPAC name of ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (CID 173253241) is ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.

What is the SMILES notation for ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The canonical SMILES for ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is [H]/N=C(\NC(=O)OCCCCCCCC)c1ccc(C(N)c2nc3cc(C(C)(CNCC(=O)CC(=O)OCC)C(=O)N4CCCC4)ccc3n2C)cc1.

What is the InChIKey of ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The InChIKey is MMPHRZDLCBCNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N7O6/c1-5-7-8-9-10-13-22-52-38(50)44-35(41)28-16-14-27(15-17-28)34(40)36-43-31-23-29(18-19-32(31)45(36)4)39(3,37(49)46-20-11-12-21-46)26-42-25-30(47)24-33(48)51-6-2/h14-19,23,34,42H,5-13,20-22,24-26,40H2,1-4H3,(H2,41,44,50).

What are the key properties of ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate has a molecular weight of 717.91 g/mol, XLogP of 5.03, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is sourced from PubChem (CID 173253241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).