[(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]-methylcarbamic acid

C45H44FN7O5 — CID 67146027

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]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(O)c5ccccc5F)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H44FN7O5/c1-45(58,33-12-6-7-13-34(33)46)43(55)53-25-9-15-38(53)41-48-27-36(50-41)31-22-18-29(19-23-31)28-16-20-30(21-17-28)35-26-47-40(49-35)37-14-8-24-52(37)42(54)39(51(2)44(56)57)32-10-4-3-5-11-32/h3-7,10-13,16-23,26-27,37-39,58H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,56,57)/t37-,38-,39+,45-/m0/s1
InChIKeyKKEPUMWTCSNHEJ-OIJCSBCJSA-N
MW781.89 g/mol
LogP7.86
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]-methylcarbamic 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]-methylcarbamic acid (PubChem CID 67146027) has the molecular formula C45H44FN7O5 and a molecular weight of 781.89 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]-methylcarbamic 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]-methylcarbamic acid
PubChem CID67146027
Molecular FormulaC45H44FN7O5
Molecular Weight781.89 g/mol
Exact Mass781.34
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]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(O)c5ccccc5F)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H44FN7O5/c1-45(58,33-12-6-7-13-34(33)46)43(55)53-25-9-15-38(53)41-48-27-36(50-41)31-22-18-29(19-23-31)28-16-20-30(21-17-28)35-26-47-40(49-35)37-14-8-24-52(37)42(54)39(51(2)44(56)57)32-10-4-3-5-11-32/h3-7,10-13,16-23,26-27,37-39,58H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,56,57)/t37-,38-,39+,45-/m0/s1
InChIKeyKKEPUMWTCSNHEJ-OIJCSBCJSA-N
XLogP7.86
TPSA158.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 57.86
H-Bond Donors ≤ 54
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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid (CID 67146027) 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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid is CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(O)c5ccccc5F)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
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]-methylcarbamic acid?
The InChIKey is KKEPUMWTCSNHEJ-OIJCSBCJSA-N. The full InChI is InChI=1S/C45H44FN7O5/c1-45(58,33-12-6-7-13-34(33)46)43(55)53-25-9-15-38(53)41-48-27-36(50-41)31-22-18-29(19-23-31)28-16-20-30(21-17-28)35-26-47-40(49-35)37-14-8-24-52(37)42(54)39(51(2)44(56)57)32-10-4-3-5-11-32/h3-7,10-13,16-23,26-27,37-39,58H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)(H,56,57)/t37-,38-,39+,45-/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]-methylcarbamic 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]-methylcarbamic acid has a molecular weight of 781.89 g/mol, XLogP of 7.86, 10 rotatable bonds, 4 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]-methylcarbamic acid is sourced from PubChem (CID 67146027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).