(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C35H36N8O2 — CID 59237070

IUPAC(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C35H36N8O2/c1-42(2)31(21-9-4-3-5-10-21)35(44)43-18-8-14-28(43)33-38-24-16-15-22(19-27(24)40-33)29-20-37-34(45-29)23-11-6-12-25-30(23)41-32(39-25)26-13-7-17-36-26/h3-6,9-12,15-16,19-20,26,28,31,36H,7-8,13-14,17-18H2,1-2H3,(H,38,40)(H,39,41)/t26-,28-,31+/m0/s1
InChIKeyYGLYRMMRPWZKKN-JJXOYXEQSA-N
MW600.73 g/mol
LogP6.15
Rot. Bonds7

About (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 59237070) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID59237070
Molecular FormulaC35H36N8O2
Molecular Weight600.73 g/mol
Exact Mass600.30
IUPAC Name(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C35H36N8O2/c1-42(2)31(21-9-4-3-5-10-21)35(44)43-18-8-14-28(43)33-38-24-16-15-22(19-27(24)40-33)29-20-37-34(45-29)23-11-6-12-25-30(23)41-32(39-25)26-13-7-17-36-26/h3-6,9-12,15-16,19-20,26,28,31,36H,7-8,13-14,17-18H2,1-2H3,(H,38,40)(H,39,41)/t26-,28-,31+/m0/s1
InChIKeyYGLYRMMRPWZKKN-JJXOYXEQSA-N
XLogP6.15
TPSA118.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(1S,3S,5R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 67537403
N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 118249745
2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 44814557
tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67531105
(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 46893533
[3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium
CID 123335117
methyl N-[(2S)-1-[(2S)-2-[[5-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893668
tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 91286128
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 59450004
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide
CID 87365471
[1-[(2S,3aS,7aS)-2-[5-[6-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67344049
methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134270153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 59237070) is (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is YGLYRMMRPWZKKN-JJXOYXEQSA-N. The full InChI is InChI=1S/C35H36N8O2/c1-42(2)31(21-9-4-3-5-10-21)35(44)43-18-8-14-28(43)33-38-24-16-15-22(19-27(24)40-33)29-20-37-34(45-29)23-11-6-12-25-30(23)41-32(39-25)26-13-7-17-36-26/h3-6,9-12,15-16,19-20,26,28,31,36H,7-8,13-14,17-18H2,1-2H3,(H,38,40)(H,39,41)/t26-,28-,31+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 600.73 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59237070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).