(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

C46H48F2N8O2 — CID 25230000

IUPAC(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48F2N8O2/c1-53(2)41(33-11-7-5-8-12-33)45(57)55-27-35(47)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(48)28-56(40)46(58)42(54(3)4)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKeyOEQDKFTYUFUTGC-MPZJSRFHSA-N
MW782.94 g/mol
LogP7.96
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 25230000) has the molecular formula C46H48F2N8O2 and a molecular weight of 782.94 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
PubChem CID25230000
Molecular FormulaC46H48F2N8O2
Molecular Weight782.94 g/mol
Exact Mass782.39
IUPAC Name(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48F2N8O2/c1-53(2)41(33-11-7-5-8-12-33)45(57)55-27-35(47)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(48)28-56(40)46(58)42(54(3)4)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKeyOEQDKFTYUFUTGC-MPZJSRFHSA-N
XLogP7.96
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (CID 25230000) is (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1C[C@@H](F)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is OEQDKFTYUFUTGC-MPZJSRFHSA-N. The full InChI is InChI=1S/C46H48F2N8O2/c1-53(2)41(33-11-7-5-8-12-33)45(57)55-27-35(47)23-39(55)43-49-25-37(51-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-50-44(52-38)40-24-36(48)28-56(40)46(58)42(54(3)4)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42H,23-24,27-28H2,1-4H3,(H,49,51)(H,50,52)/t35-,36-,39?,40?,41+,42+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 782.94 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(4S)-2-[5-[4-[4-[2-[(4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 25230000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).