(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C47H50N8O3 — CID 67145981

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(N6CCOCC6)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H50N8O3/c1-52(2)43(36-8-4-3-5-9-36)47(57)55-25-7-11-42(55)45-49-31-40(51-45)35-18-14-33(15-19-35)32-12-16-34(17-13-32)39-30-48-44(50-39)41-10-6-24-54(41)46(56)37-20-22-38(23-21-37)53-26-28-58-29-27-53/h3-5,8-9,12-23,30-31,41-43H,6-7,10-11,24-29H2,1-2H3,(H,48,50)(H,49,51)/t41-,42-,43+/m0/s1
InChIKeyWKRJFKOBEYWKEY-KWDKOVGYSA-N
MW774.97 g/mol
LogP7.91
Rot. Bonds10

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67145981) has the molecular formula C47H50N8O3 and a molecular weight of 774.97 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67145981
Molecular FormulaC47H50N8O3
Molecular Weight774.97 g/mol
Exact Mass774.40
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(N6CCOCC6)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H50N8O3/c1-52(2)43(36-8-4-3-5-9-36)47(57)55-25-7-11-42(55)45-49-31-40(51-45)35-18-14-33(15-19-35)32-12-16-34(17-13-32)39-30-48-44(50-39)41-10-6-24-54(41)46(56)37-20-22-38(23-21-37)53-26-28-58-29-27-53/h3-5,8-9,12-23,30-31,41-43H,6-7,10-11,24-29H2,1-2H3,(H,48,50)(H,49,51)/t41-,42-,43+/m0/s1
InChIKeyWKRJFKOBEYWKEY-KWDKOVGYSA-N
XLogP7.91
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67145981) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(N6CCOCC6)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is WKRJFKOBEYWKEY-KWDKOVGYSA-N. The full InChI is InChI=1S/C47H50N8O3/c1-52(2)43(36-8-4-3-5-9-36)47(57)55-25-7-11-42(55)45-49-31-40(51-45)35-18-14-33(15-19-35)32-12-16-34(17-13-32)39-30-48-44(50-39)41-10-6-24-54(41)46(56)37-20-22-38(23-21-37)53-26-28-58-29-27-53/h3-5,8-9,12-23,30-31,41-43H,6-7,10-11,24-29H2,1-2H3,(H,48,50)(H,49,51)/t41-,42-,43+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 774.97 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-morpholin-4-ylbenzoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67145981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).