methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H47FN8O7 — CID 144762728

About methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 144762728) has the molecular formula C49H47FN8O7 and a molecular weight of 878.96 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 144762728
• Molecular Formula: C49H47FN8O7
• Molecular Weight: 878.96 g/mol
• Exact Mass: 878.36
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C[C@@](C=O)(NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H47FN8O7/c1-63-47(61)55-43(30-11-5-3-6-12-30)46(60)58-22-10-16-40(58)45-52-26-37(54-45)31-18-20-41-33(23-31)25-42(65-41)35-19-17-32(24-36(35)50)38-27-51-44(53-38)39-15-9-21-57(39)28-49(29-59,56-48(62)64-2)34-13-7-4-8-14-34/h3-8,11-14,17-20,23-27,29,39-40,43H,9-10,15-16,21-22,28H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,43+,49-/m0/s1
• InChIKey: RVQISRBBURXEFW-HSQLNNTKSA-N
• XLogP: 8.37
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.96
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 144762728) is methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C[C@@](C=O)(NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is RVQISRBBURXEFW-HSQLNNTKSA-N. The full InChI is InChI=1S/C49H47FN8O7/c1-63-47(61)55-43(30-11-5-3-6-12-30)46(60)58-22-10-16-40(58)45-52-26-37(54-45)31-18-20-41-33(23-31)25-42(65-41)35-19-17-32(24-36(35)50)38-27-51-44(53-38)39-15-9-21-57(39)28-49(29-59,56-48(62)64-2)34-13-7-4-8-14-34/h3-8,11-14,17-20,23-27,29,39-40,43H,9-10,15-16,21-22,28H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,43+,49-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 878.96 g/mol, XLogP of 8.37, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 144762728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).