(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one

C45H46FN7O3 — CID 67146698

IUPAC(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one
SMILESCN(C)[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/C45H46FN7O3/c1-45(56,34-13-7-8-14-35(34)46)44(55)53-26-10-16-39(53)42-48-28-37(50-42)32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27-47-41(49-36)38-15-9-25-52(38)43(54)40(51(2)3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-40,56H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,45-/m0/s1
InChIKeySQLBHUXCPPKIDQ-LMOXZJDXSA-N
MW751.91 g/mol
LogP7.81
Rot. Bonds10

About (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one

(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one (PubChem CID 67146698) has the molecular formula C45H46FN7O3 and a molecular weight of 751.91 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one
PubChem CID67146698
Molecular FormulaC45H46FN7O3
Molecular Weight751.91 g/mol
Exact Mass751.36
IUPAC Name(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one
SMILESCN(C)[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/C45H46FN7O3/c1-45(56,34-13-7-8-14-35(34)46)44(55)53-26-10-16-39(53)42-48-28-37(50-42)32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27-47-41(49-36)38-15-9-25-52(38)43(54)40(51(2)3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-40,56H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,45-/m0/s1
InChIKeySQLBHUXCPPKIDQ-LMOXZJDXSA-N
XLogP7.81
TPSA121.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one (CID 67146698) is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one is CN(C)[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 (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one?
The InChIKey is SQLBHUXCPPKIDQ-LMOXZJDXSA-N. The full InChI is InChI=1S/C45H46FN7O3/c1-45(56,34-13-7-8-14-35(34)46)44(55)53-26-10-16-39(53)42-48-28-37(50-42)32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27-47-41(49-36)38-15-9-25-52(38)43(54)40(51(2)3)33-11-5-4-6-12-33/h4-8,11-14,17-24,27-28,38-40,56H,9-10,15-16,25-26H2,1-3H3,(H,47,49)(H,48,50)/t38-,39-,40+,45-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one?
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one has a molecular weight of 751.91 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 67146698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).