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

C48H45FN8O7 — CID 71229438

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

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 71229438) has the molecular formula C48H45FN8O7 and a molecular weight of 864.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 71229438
• Molecular Formula: C48H45FN8O7
• Molecular Weight: 864.94 g/mol
• Exact Mass: 864.34
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H45FN8O7/c1-62-47(60)54-41(28-11-5-3-6-12-28)45(58)56-21-9-15-37(56)43-50-26-35(52-43)30-18-20-39-32(23-30)25-40(64-39)33-19-17-31(24-34(33)49)36-27-51-44(53-36)38-16-10-22-57(38)46(59)42(55-48(61)63-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-27,37-38,41-42H,9-10,15-16,21-22H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37?,38-,41+,42+/m0/s1
• InChIKey: HLGAOTIJCJSNDS-BEWSDXHYSA-N
• XLogP: 8.54
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.94
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 71229438) is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-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-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1.

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

The InChIKey is HLGAOTIJCJSNDS-BEWSDXHYSA-N. The full InChI is InChI=1S/C48H45FN8O7/c1-62-47(60)54-41(28-11-5-3-6-12-28)45(58)56-21-9-15-37(56)43-50-26-35(52-43)30-18-20-39-32(23-30)25-40(64-39)33-19-17-31(24-34(33)49)36-27-51-44(53-36)38-16-10-22-57(38)46(59)42(55-48(61)63-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-27,37-38,41-42H,9-10,15-16,21-22H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37?,38-,41+,42+/m0/s1.

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

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 864.94 g/mol, XLogP of 8.54, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 71229438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).