(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

C45H47FN8O4 — CID 46893533

IUPAC(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)c1ccccc1
InChIInChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-36(53)41-48-34-22-19-30(26-35(34)49-41)38-27-47-43(58-38)31-20-21-33(32(46)25-31)50-42(55)37-18-12-24-54(37)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,48,49)(H,50,55)/t36-,37+,39+,40+/m0/s1
InChIKeyVAPXUODZGNELIC-KDDRHFRJSA-N
MW782.92 g/mol
LogP7.22
Rot. Bonds11

About (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

(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 (PubChem CID 46893533) has the molecular formula C45H47FN8O4 and a molecular weight of 782.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46893533
Molecular FormulaC45H47FN8O4
Molecular Weight782.92 g/mol
Exact Mass782.37
IUPAC Name(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)c1ccccc1
InChIInChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-36(53)41-48-34-22-19-30(26-35(34)49-41)38-27-47-43(58-38)31-20-21-33(32(46)25-31)50-42(55)37-18-12-24-54(37)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,48,49)(H,50,55)/t36-,37+,39+,40+/m0/s1
InChIKeyVAPXUODZGNELIC-KDDRHFRJSA-N
XLogP7.22
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

[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
(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
(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
(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
(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 46893534
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
1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 123689231
(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
[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67347556
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VAPXUODZGNELIC-KDDRHFRJSA-N. The full InChI is InChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-36(53)41-48-34-22-19-30(26-35(34)49-41)38-27-47-43(58-38)31-20-21-33(32(46)25-31)50-42(55)37-18-12-24-54(37)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,48,49)(H,50,55)/t36-,37+,39+,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 782.92 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46893533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).