2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid

C48H52N8O4 — CID 90122056

IUPAC2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4C)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H52N8O4/c1-52(2)42(34-14-8-6-9-15-34)46(57)55-28-12-18-38(55)44-49-30-37(50-44)33-24-20-31(21-25-33)32-22-26-36(27-23-32)41-40(48(59)60)51-45(54(41)5)39-19-13-29-56(39)47(58)43(53(3)4)35-16-10-7-11-17-35/h6-11,14-17,20-27,30,38-39,42-43H,12-13,18-19,28-29H2,1-5H3,(H,49,50)(H,59,60)/t38-,39-,42+,43+/m0/s1
InChIKeyJXFXPPTYEPEEQG-IRWHZUTBSA-N
MW805.00 g/mol
LogP7.78
Rot. Bonds12

About 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid

2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid (PubChem CID 90122056) has the molecular formula C48H52N8O4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid
PubChem CID90122056
Molecular FormulaC48H52N8O4
Molecular Weight805.00 g/mol
Exact Mass804.41
IUPAC Name2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4C)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H52N8O4/c1-52(2)42(34-14-8-6-9-15-34)46(57)55-28-12-18-38(55)44-49-30-37(50-44)33-24-20-31(21-25-33)32-22-26-36(27-23-32)41-40(48(59)60)51-45(54(41)5)39-19-13-29-56(39)47(58)43(53(3)4)35-16-10-7-11-17-35/h6-11,14-17,20-27,30,38-39,42-43H,12-13,18-19,28-29H2,1-5H3,(H,49,50)(H,59,60)/t38-,39-,42+,43+/m0/s1
InChIKeyJXFXPPTYEPEEQG-IRWHZUTBSA-N
XLogP7.78
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid (CID 90122056) is 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)n4C)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid?
The InChIKey is JXFXPPTYEPEEQG-IRWHZUTBSA-N. The full InChI is InChI=1S/C48H52N8O4/c1-52(2)42(34-14-8-6-9-15-34)46(57)55-28-12-18-38(55)44-49-30-37(50-44)33-24-20-31(21-25-33)32-22-26-36(27-23-32)41-40(48(59)60)51-45(54(41)5)39-19-13-29-56(39)47(58)43(53(3)4)35-16-10-7-11-17-35/h6-11,14-17,20-27,30,38-39,42-43H,12-13,18-19,28-29H2,1-5H3,(H,49,50)(H,59,60)/t38-,39-,42+,43+/m0/s1.
What are the key properties of 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid?
2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid has a molecular weight of 805.00 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 90122056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).