2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate

C36H43N7O4 — CID 173253445

About 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate

2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate (PubChem CID 173253445) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate
• PubChem CID: 173253445
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3c(C)c([C@@](C)(NCC(=O)OCC(C)C)C(=O)N4CCCC4)ccc3[nH]2)cc1
• InChI: InChI=1S/C36H43N7O4/c1-23(2)22-47-31(44)21-39-36(4,35(46)43-18-8-9-19-43)28-16-17-29-32(24(28)3)41-30(40-29)20-38-27-14-12-25(13-15-27)33(37)42-34(45)26-10-6-5-7-11-26/h5-7,10-17,23,38-39H,8-9,18-22H2,1-4H3,(H,40,41)(H2,37,42,45)/t36-/m1/s1
• InChIKey: YSQYFXJINSEVKE-PSXMRANNSA-N
• XLogP: 4.87
• TPSA: 152.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?

The IUPAC name of 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate (CID 173253445) is 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate.

What is the SMILES notation for 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?

The canonical SMILES for 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NCc2nc3c(C)c([C@@](C)(NCC(=O)OCC(C)C)C(=O)N4CCCC4)ccc3[nH]2)cc1.

What is the InChIKey of 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?

The InChIKey is YSQYFXJINSEVKE-PSXMRANNSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-23(2)22-47-31(44)21-39-36(4,35(46)43-18-8-9-19-43)28-16-17-29-32(24(28)3)41-30(40-29)20-38-27-14-12-25(13-15-27)33(37)42-34(45)26-10-6-5-7-11-26/h5-7,10-17,23,38-39H,8-9,18-22H2,1-4H3,(H,40,41)(H2,37,42,45)/t36-/m1/s1.

What are the key properties of 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate?

2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate has a molecular weight of 637.79 g/mol, XLogP of 4.87, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetate is sourced from PubChem (CID 173253445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).