1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid

C54H60N8O4 — CID 90122066

IUPAC1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
SMILESCn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C54H60N8O4/c1-58-47(46(54(65)66)57-51(58)45-21-15-35-62(45)53(64)49(41-18-8-3-9-19-41)60-32-12-5-13-33-60)42-28-24-38(25-29-42)37-22-26-39(27-23-37)43-36-55-50(56-43)44-20-14-34-61(44)52(63)48(40-16-6-2-7-17-40)59-30-10-4-11-31-59/h2-3,6-9,16-19,22-29,36,44-45,48-49H,4-5,10-15,20-21,30-35H2,1H3,(H,55,56)(H,65,66)/t44-,45-,48+,49+/m0/s1
InChIKeyJBGIZXLJGNQXBS-PHSYWDIOSA-N
MW885.13 g/mol
LogP9.62
Rot. Bonds12

About 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid

1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid (PubChem CID 90122066) has the molecular formula C54H60N8O4 and a molecular weight of 885.13 g/mol. Its IUPAC name is 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
PubChem CID90122066
Molecular FormulaC54H60N8O4
Molecular Weight885.13 g/mol
Exact Mass884.47
IUPAC Name1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
SMILESCn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C54H60N8O4/c1-58-47(46(54(65)66)57-51(58)45-21-15-35-62(45)53(64)49(41-18-8-3-9-19-41)60-32-12-5-13-33-60)42-28-24-38(25-29-42)37-22-26-39(27-23-37)43-36-55-50(56-43)44-20-14-34-61(44)52(63)48(40-16-6-2-7-17-40)59-30-10-4-11-31-59/h2-3,6-9,16-19,22-29,36,44-45,48-49H,4-5,10-15,20-21,30-35H2,1H3,(H,55,56)(H,65,66)/t44-,45-,48+,49+/m0/s1
InChIKeyJBGIZXLJGNQXBS-PHSYWDIOSA-N
XLogP9.62
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.13
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid (CID 90122066) is 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid is Cn1c([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)nc(C(=O)O)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1.
What is the InChIKey of 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The InChIKey is JBGIZXLJGNQXBS-PHSYWDIOSA-N. The full InChI is InChI=1S/C54H60N8O4/c1-58-47(46(54(65)66)57-51(58)45-21-15-35-62(45)53(64)49(41-18-8-3-9-19-41)60-32-12-5-13-33-60)42-28-24-38(25-29-42)37-22-26-39(27-23-37)43-36-55-50(56-43)44-20-14-34-61(44)52(63)48(40-16-6-2-7-17-40)59-30-10-4-11-31-59/h2-3,6-9,16-19,22-29,36,44-45,48-49H,4-5,10-15,20-21,30-35H2,1H3,(H,55,56)(H,65,66)/t44-,45-,48+,49+/m0/s1.
What are the key properties of 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid has a molecular weight of 885.13 g/mol, XLogP of 9.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 90122066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).