[(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C44H42ClN7O5 — CID 69081497

About [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 69081497) has the molecular formula C44H42ClN7O5 and a molecular weight of 784.32 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 69081497
• Molecular Formula: C44H42ClN7O5
• Molecular Weight: 784.32 g/mol
• Exact Mass: 783.29
• IUPAC Name: [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: CO[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5Cl)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H42ClN7O5/c1-57-39(31-9-3-2-4-10-31)43(54)52-24-8-14-37(52)41-47-26-35(49-41)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-40(48-34)36-13-7-23-51(36)42(53)38(50-44(55)56)32-11-5-6-12-33(32)45/h2-6,9-12,15-22,25-26,36-39,50H,7-8,13-14,23-24H2,1H3,(H,46,48)(H,47,49)(H,55,56)/t36-,37-,38+,39+/m0/s1
• InChIKey: SQWNCENRYVPJSL-IZSXRKQISA-N
• XLogP: 8.51
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.32
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 69081497) is [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is CO[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5Cl)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is SQWNCENRYVPJSL-IZSXRKQISA-N. The full InChI is InChI=1S/C44H42ClN7O5/c1-57-39(31-9-3-2-4-10-31)43(54)52-24-8-14-37(52)41-47-26-35(49-41)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-40(48-34)36-13-7-23-51(36)42(53)38(50-44(55)56)32-11-5-6-12-33(32)45/h2-6,9-12,15-22,25-26,36-39,50H,7-8,13-14,23-24H2,1H3,(H,46,48)(H,47,49)(H,55,56)/t36-,37-,38+,39+/m0/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

[(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 784.32 g/mol, XLogP of 8.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 69081497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).