[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C44H42FN7O5 — CID 68605463

IUPAC[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESC[C@@](O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1F
InChIInChI=1S/C44H42FN7O5/c1-44(57,32-11-5-6-12-33(32)45)42(54)52-24-8-14-37(52)40-47-26-35(49-40)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-39(48-34)36-13-7-23-51(36)41(53)38(50-43(55)56)31-9-3-2-4-10-31/h2-6,9-12,15-22,25-26,36-38,50,57H,7-8,13-14,23-24H2,1H3,(H,46,48)(H,47,49)(H,55,56)/t36-,37-,38+,44-/m0/s1
InChIKeyOANQOYJGKWNKDL-QHRNBCSVSA-N
MW767.86 g/mol
LogP7.52
Rot. Bonds10

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68605463) has the molecular formula C44H42FN7O5 and a molecular weight of 767.86 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID68605463
Molecular FormulaC44H42FN7O5
Molecular Weight767.86 g/mol
Exact Mass767.32
IUPAC Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESC[C@@](O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1F
InChIInChI=1S/C44H42FN7O5/c1-44(57,32-11-5-6-12-33(32)45)42(54)52-24-8-14-37(52)40-47-26-35(49-40)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-39(48-34)36-13-7-23-51(36)41(53)38(50-43(55)56)31-9-3-2-4-10-31/h2-6,9-12,15-22,25-26,36-38,50,57H,7-8,13-14,23-24H2,1H3,(H,46,48)(H,47,49)(H,55,56)/t36-,37-,38+,44-/m0/s1
InChIKeyOANQOYJGKWNKDL-QHRNBCSVSA-N
XLogP7.52
TPSA167.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.86
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68605463) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is C[C@@](O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1F.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is OANQOYJGKWNKDL-QHRNBCSVSA-N. The full InChI is InChI=1S/C44H42FN7O5/c1-44(57,32-11-5-6-12-33(32)45)42(54)52-24-8-14-37(52)40-47-26-35(49-40)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-39(48-34)36-13-7-23-51(36)41(53)38(50-43(55)56)31-9-3-2-4-10-31/h2-6,9-12,15-22,25-26,36-38,50,57H,7-8,13-14,23-24H2,1H3,(H,46,48)(H,47,49)(H,55,56)/t36-,37-,38+,44-/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 767.86 g/mol, XLogP of 7.52, 10 rotatable bonds, 5 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-[(2S)-2-(2-fluorophenyl)-2-hydroxypropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68605463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).