(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

C46H47N9O3 — CID 67537403

IUPAC(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6C[C@H]7C[C@@H]7N6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H47N9O3/c1-52(2)40(27-13-7-5-8-14-27)45(56)54-22-12-19-35(54)42-48-32-21-20-29(23-34(32)50-42)38-26-47-44(58-38)31-17-11-18-33-39(31)51-43(49-33)37-25-30-24-36(30)55(37)46(57)41(53(3)4)28-15-9-6-10-16-28/h5-11,13-18,20-21,23,26,30,35-37,40-41H,12,19,22,24-25H2,1-4H3,(H,48,50)(H,49,51)/t30-,35+,36+,37+,40-,41-/m1/s1
InChIKeyOBIQELGZOYQQMV-TWOMVLCUSA-N
MW773.94 g/mol
LogP7.69
Rot. Bonds10

About (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

(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 (PubChem CID 67537403) has the molecular formula C46H47N9O3 and a molecular weight of 773.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67537403
Molecular FormulaC46H47N9O3
Molecular Weight773.94 g/mol
Exact Mass773.38
IUPAC Name(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6C[C@H]7C[C@@H]7N6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H47N9O3/c1-52(2)40(27-13-7-5-8-14-27)45(56)54-22-12-19-35(54)42-48-32-21-20-29(23-34(32)50-42)38-26-47-44(58-38)31-17-11-18-33-39(31)51-43(49-33)37-25-30-24-36(30)55(37)46(57)41(53(3)4)28-15-9-6-10-16-28/h5-11,13-18,20-21,23,26,30,35-37,40-41H,12,19,22,24-25H2,1-4H3,(H,48,50)(H,49,51)/t30-,35+,36+,37+,40-,41-/m1/s1
InChIKeyOBIQELGZOYQQMV-TWOMVLCUSA-N
XLogP7.69
TPSA130.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
[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-[[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
(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
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
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 89025468

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6C[C@H]7C[C@@H]7N6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is OBIQELGZOYQQMV-TWOMVLCUSA-N. The full InChI is InChI=1S/C46H47N9O3/c1-52(2)40(27-13-7-5-8-14-27)45(56)54-22-12-19-35(54)42-48-32-21-20-29(23-34(32)50-42)38-26-47-44(58-38)31-17-11-18-33-39(31)51-43(49-33)37-25-30-24-36(30)55(37)46(57)41(53(3)4)28-15-9-6-10-16-28/h5-11,13-18,20-21,23,26,30,35-37,40-41H,12,19,22,24-25H2,1-4H3,(H,48,50)(H,49,51)/t30-,35+,36+,37+,40-,41-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 773.94 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67537403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).