(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H54N8O2 — CID 59166336

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4)cc3)cc2)cn1C)c1ccccc1
InChIInChI=1S/C48H54N8O2/c1-51(2)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-39(31-53(45)5)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-54(6)46(50-40)42-20-14-30-56(42)48(58)44(52(3)4)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,13-14,19-20,29-30H2,1-6H3/t41-,42-,43+,44+/m0/s1
InChIKeyZTVMKLVQIRLXRN-IYTFMMMVSA-N
MW775.01 g/mol
LogP8.09
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59166336) has the molecular formula C48H54N8O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID59166336
Molecular FormulaC48H54N8O2
Molecular Weight775.01 g/mol
Exact Mass774.44
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4)cc3)cc2)cn1C)c1ccccc1
InChIInChI=1S/C48H54N8O2/c1-51(2)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-39(31-53(45)5)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-54(6)46(50-40)42-20-14-30-56(42)48(58)44(52(3)4)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,13-14,19-20,29-30H2,1-6H3/t41-,42-,43+,44+/m0/s1
InChIKeyZTVMKLVQIRLXRN-IYTFMMMVSA-N
XLogP8.09
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59166336) is (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4cn(C)c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4)cc3)cc2)cn1C)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ZTVMKLVQIRLXRN-IYTFMMMVSA-N. The full InChI is InChI=1S/C48H54N8O2/c1-51(2)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-39(31-53(45)5)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-54(6)46(50-40)42-20-14-30-56(42)48(58)44(52(3)4)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,13-14,19-20,29-30H2,1-6H3/t41-,42-,43+,44+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 775.01 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1-methylimidazol-4-yl]phenyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59166336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).