methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H47FN8O4 — CID 91265489

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 91265489) has the molecular formula C46H47FN8O4 and a molecular weight of 794.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 91265489
• Molecular Formula: C46H47FN8O4
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.37
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5cccc(F)c5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H47FN8O4/c1-53(2)41(34-12-7-13-35(47)26-34)45(57)55-25-9-15-39(55)43-49-28-37(51-43)32-22-18-30(19-23-32)29-16-20-31(21-17-29)36-27-48-42(50-36)38-14-8-24-54(38)44(56)40(52-46(58)59-3)33-10-5-4-6-11-33/h4-7,10-13,16-23,26-28,38-41H,8-9,14-15,24-25H2,1-3H3,(H,48,50)(H,49,51)(H,52,58)/t38-,39-,40+,41?/m0/s1
• InChIKey: RGYDOEFSWDAKDQ-FBXUGYPYSA-N
• XLogP: 8.00
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 91265489) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5cccc(F)c5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is RGYDOEFSWDAKDQ-FBXUGYPYSA-N. The full InChI is InChI=1S/C46H47FN8O4/c1-53(2)41(34-12-7-13-35(47)26-34)45(57)55-25-9-15-39(55)43-49-28-37(51-43)32-22-18-30(19-23-32)29-16-20-31(21-17-29)36-27-48-42(50-36)38-14-8-24-54(38)44(56)40(52-46(58)59-3)33-10-5-4-6-11-33/h4-7,10-13,16-23,26-28,38-41H,8-9,14-15,24-25H2,1-3H3,(H,48,50)(H,49,51)(H,52,58)/t38-,39-,40+,41?/m0/s1.

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

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 794.93 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 91265489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).