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

C53H58N8O4 — CID 59372549

IUPAC2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c([C@@H]2CCCN2C(=O)C(c2ccccc2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C53H58N8O4/c62-51(47(40-15-5-1-6-16-40)58-29-9-3-10-30-58)60-33-13-19-43(60)49-54-35-42(55-49)38-25-21-36(22-26-38)37-23-27-39(28-24-37)45-46(53(64)65)57-50(56-45)44-20-14-34-61(44)52(63)48(41-17-7-2-8-18-41)59-31-11-4-12-32-59/h1-2,5-8,15-18,21-28,35,43-44,47-48H,3-4,9-14,19-20,29-34H2,(H,54,55)(H,56,57)(H,64,65)/t43-,44-,47+,48?/m0/s1
InChIKeyNUPGWXVHWSMTGO-OKADWQLISA-N
MW871.10 g/mol
LogP9.61
Rot. Bonds12

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

2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 59372549) has the molecular formula C53H58N8O4 and a molecular weight of 871.10 g/mol. Its IUPAC name is 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
PubChem CID59372549
Molecular FormulaC53H58N8O4
Molecular Weight871.10 g/mol
Exact Mass870.46
IUPAC Name2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c([C@@H]2CCCN2C(=O)C(c2ccccc2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C53H58N8O4/c62-51(47(40-15-5-1-6-16-40)58-29-9-3-10-30-58)60-33-13-19-43(60)49-54-35-42(55-49)38-25-21-36(22-26-38)37-23-27-39(28-24-37)45-46(53(64)65)57-50(56-45)44-20-14-34-61(44)52(63)48(41-17-7-2-8-18-41)59-31-11-4-12-32-59/h1-2,5-8,15-18,21-28,35,43-44,47-48H,3-4,9-14,19-20,29-34H2,(H,54,55)(H,56,57)(H,64,65)/t43-,44-,47+,48?/m0/s1
InChIKeyNUPGWXVHWSMTGO-OKADWQLISA-N
XLogP9.61
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid (CID 59372549) is 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]c([C@@H]2CCCN2C(=O)C(c2ccccc2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1.
What is the InChIKey of 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is NUPGWXVHWSMTGO-OKADWQLISA-N. The full InChI is InChI=1S/C53H58N8O4/c62-51(47(40-15-5-1-6-16-40)58-29-9-3-10-30-58)60-33-13-19-43(60)49-54-35-42(55-49)38-25-21-36(22-26-38)37-23-27-39(28-24-37)45-46(53(64)65)57-50(56-45)44-20-14-34-61(44)52(63)48(41-17-7-2-8-18-41)59-31-11-4-12-32-59/h1-2,5-8,15-18,21-28,35,43-44,47-48H,3-4,9-14,19-20,29-34H2,(H,54,55)(H,56,57)(H,64,65)/t43-,44-,47+,48?/m0/s1.
What are the key properties of 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 871.10 g/mol, XLogP of 9.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 59372549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).