[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C46H47ClN8O4 — CID 67464115

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67464115) has the molecular formula C46H47ClN8O4 and a molecular weight of 811.39 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67464115
• Molecular Formula: C46H47ClN8O4
• Molecular Weight: 811.39 g/mol
• Exact Mass: 810.34
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)c1cccc(Cl)c1
• InChI: InChI=1S/C46H47ClN8O4/c1-52(2)40(34-12-7-13-35(47)26-34)44(56)54-24-8-14-38(54)42-48-27-36(50-42)31-20-16-29(17-21-31)30-18-22-32(23-19-30)37-28-49-43(51-37)39-15-9-25-55(39)45(57)41(53(3)46(58)59)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,58,59)/t38-,39-,40?,41+/m0/s1
• InChIKey: MBTPFBVCKXJNDN-HOEDNECXSA-N
• XLogP: 8.77
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.39
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67464115) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)c1cccc(Cl)c1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is MBTPFBVCKXJNDN-HOEDNECXSA-N. The full InChI is InChI=1S/C46H47ClN8O4/c1-52(2)40(34-12-7-13-35(47)26-34)44(56)54-24-8-14-38(54)42-48-27-36(50-42)31-20-16-29(17-21-31)30-18-22-32(23-19-30)37-28-49-43(51-37)39-15-9-25-55(39)45(57)41(53(3)46(58)59)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,58,59)/t38-,39-,40?,41+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 811.39 g/mol, XLogP of 8.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67464115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).