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-ethylimidazole-4-carboxylic acid

C49H54N8O4 — CID 90122046

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-ethylimidazole-4-carboxylic acid
SMILESCCn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N(C)C)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C49H54N8O4/c1-6-55-42(41(49(60)61)52-46(55)40-20-14-30-57(40)48(59)44(54(4)5)36-17-11-8-12-18-36)37-27-23-33(24-28-37)32-21-25-34(26-22-32)38-31-50-45(51-38)39-19-13-29-56(39)47(58)43(53(2)3)35-15-9-7-10-16-35/h7-12,15-18,21-28,31,39-40,43-44H,6,13-14,19-20,29-30H2,1-5H3,(H,50,51)(H,60,61)/t39-,40-,43+,44+/m0/s1
InChIKeyUSIYOPUNEPXPPQ-XCIZVNRNSA-N
MW819.02 g/mol
LogP8.26
Rot. Bonds13

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-ethylimidazole-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-ethylimidazole-4-carboxylic acid (PubChem CID 90122046) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 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-ethylimidazole-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-ethylimidazole-4-carboxylic acid
PubChem CID90122046
Molecular FormulaC49H54N8O4
Molecular Weight819.02 g/mol
Exact Mass818.43
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-ethylimidazole-4-carboxylic acid
SMILESCCn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N(C)C)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C49H54N8O4/c1-6-55-42(41(49(60)61)52-46(55)40-20-14-30-57(40)48(59)44(54(4)5)36-17-11-8-12-18-36)37-27-23-33(24-28-37)32-21-25-34(26-22-32)38-31-50-45(51-38)39-19-13-29-56(39)47(58)43(53(2)3)35-15-9-7-10-16-35/h7-12,15-18,21-28,31,39-40,43-44H,6,13-14,19-20,29-30H2,1-5H3,(H,50,51)(H,60,61)/t39-,40-,43+,44+/m0/s1
InChIKeyUSIYOPUNEPXPPQ-XCIZVNRNSA-N
XLogP8.26
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 58.26
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-ethylimidazole-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-ethylimidazole-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-ethylimidazole-4-carboxylic acid (CID 90122046) 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-ethylimidazole-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-ethylimidazole-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-ethylimidazole-4-carboxylic acid is CCn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N(C)C)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)[nH]3)cc2)cc1.
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-ethylimidazole-4-carboxylic acid?
The InChIKey is USIYOPUNEPXPPQ-XCIZVNRNSA-N. The full InChI is InChI=1S/C49H54N8O4/c1-6-55-42(41(49(60)61)52-46(55)40-20-14-30-57(40)48(59)44(54(4)5)36-17-11-8-12-18-36)37-27-23-33(24-28-37)32-21-25-34(26-22-32)38-31-50-45(51-38)39-19-13-29-56(39)47(58)43(53(2)3)35-15-9-7-10-16-35/h7-12,15-18,21-28,31,39-40,43-44H,6,13-14,19-20,29-30H2,1-5H3,(H,50,51)(H,60,61)/t39-,40-,43+,44+/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-ethylimidazole-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-ethylimidazole-4-carboxylic acid has a molecular weight of 819.02 g/mol, XLogP of 8.26, 13 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-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 90122046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).