1-benzyl-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

C60H64N8O4 — CID 90122047

IUPAC1-benzyl-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
SMILESO=C(O)c1nc([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)n(Cc2ccccc2)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C60H64N8O4/c69-58(54(46-20-8-2-9-21-46)64-34-12-4-13-35-64)66-38-16-24-50(66)56-61-40-49(62-56)45-30-26-43(27-31-45)44-28-32-48(33-29-44)53-52(60(71)72)63-57(68(53)41-42-18-6-1-7-19-42)51-25-17-39-67(51)59(70)55(47-22-10-3-11-23-47)65-36-14-5-15-37-65/h1-3,6-11,18-23,26-33,40,50-51,54-55H,4-5,12-17,24-25,34-39,41H2,(H,61,62)(H,71,72)/t50-,51-,54+,55+/m0/s1
InChIKeySLRIBTWMSLDFNX-KWHMDZHESA-N
MW961.22 g/mol
LogP11.14
Rot. Bonds14

About 1-benzyl-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-benzyl-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 90122047) has the molecular formula C60H64N8O4 and a molecular weight of 961.22 g/mol. Its IUPAC name is 1-benzyl-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-benzyl-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 CID90122047
Molecular FormulaC60H64N8O4
Molecular Weight961.22 g/mol
Exact Mass960.51
IUPAC Name1-benzyl-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
SMILESO=C(O)c1nc([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)n(Cc2ccccc2)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1
InChIInChI=1S/C60H64N8O4/c69-58(54(46-20-8-2-9-21-46)64-34-12-4-13-35-64)66-38-16-24-50(66)56-61-40-49(62-56)45-30-26-43(27-31-45)44-28-32-48(33-29-44)53-52(60(71)72)63-57(68(53)41-42-18-6-1-7-19-42)51-25-17-39-67(51)59(70)55(47-22-10-3-11-23-47)65-36-14-5-15-37-65/h1-3,6-11,18-23,26-33,40,50-51,54-55H,4-5,12-17,24-25,34-39,41H2,(H,61,62)(H,71,72)/t50-,51-,54+,55+/m0/s1
InChIKeySLRIBTWMSLDFNX-KWHMDZHESA-N
XLogP11.14
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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-benzyl-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 90122047) is 1-benzyl-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-benzyl-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-benzyl-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 O=C(O)c1nc([C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)N2CCCCC2)n(Cc2ccccc2)c1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCCC4)[nH]3)cc2)cc1.
What is the InChIKey of 1-benzyl-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 SLRIBTWMSLDFNX-KWHMDZHESA-N. The full InChI is InChI=1S/C60H64N8O4/c69-58(54(46-20-8-2-9-21-46)64-34-12-4-13-35-64)66-38-16-24-50(66)56-61-40-49(62-56)45-30-26-43(27-31-45)44-28-32-48(33-29-44)53-52(60(71)72)63-57(68(53)41-42-18-6-1-7-19-42)51-25-17-39-67(51)59(70)55(47-22-10-3-11-23-47)65-36-14-5-15-37-65/h1-3,6-11,18-23,26-33,40,50-51,54-55H,4-5,12-17,24-25,34-39,41H2,(H,61,62)(H,71,72)/t50-,51-,54+,55+/m0/s1.
What are the key properties of 1-benzyl-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-benzyl-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 961.22 g/mol, XLogP of 11.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-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 90122047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).