(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C49H53ClN8O2 — CID 67146702

IUPAC(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1Cl
InChIInChI=1S/C49H53ClN8O2/c1-55(2)45(38-15-7-8-16-39(38)50)49(60)58-30-12-18-43(58)47-52-32-41(54-47)36-25-21-34(22-26-36)33-19-23-35(24-20-33)40-31-51-46(53-40)42-17-11-29-57(42)48(59)44(37-13-5-3-6-14-37)56-27-9-4-10-28-56/h3,5-8,13-16,19-26,31-32,42-45H,4,9-12,17-18,27-30H2,1-2H3,(H,51,53)(H,52,54)/t42-,43-,44+,45+/m0/s1
InChIKeyZYLMKEUOAKGTQA-XIPUPUFSSA-N
MW821.47 g/mol
LogP9.64
Rot. Bonds11

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 67146702) has the molecular formula C49H53ClN8O2 and a molecular weight of 821.47 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
PubChem CID67146702
Molecular FormulaC49H53ClN8O2
Molecular Weight821.47 g/mol
Exact Mass820.40
IUPAC Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1Cl
InChIInChI=1S/C49H53ClN8O2/c1-55(2)45(38-15-7-8-16-39(38)50)49(60)58-30-12-18-43(58)47-52-32-41(54-47)36-25-21-34(22-26-36)33-19-23-35(24-20-33)40-31-51-46(53-40)42-17-11-29-57(42)48(59)44(37-13-5-3-6-14-37)56-27-9-4-10-28-56/h3,5-8,13-16,19-26,31-32,42-45H,4,9-12,17-18,27-30H2,1-2H3,(H,51,53)(H,52,54)/t42-,43-,44+,45+/m0/s1
InChIKeyZYLMKEUOAKGTQA-XIPUPUFSSA-N
XLogP9.64
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.47
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 67146702) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1Cl.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The InChIKey is ZYLMKEUOAKGTQA-XIPUPUFSSA-N. The full InChI is InChI=1S/C49H53ClN8O2/c1-55(2)45(38-15-7-8-16-39(38)50)49(60)58-30-12-18-43(58)47-52-32-41(54-47)36-25-21-34(22-26-36)33-19-23-35(24-20-33)40-31-51-46(53-40)42-17-11-29-57(42)48(59)44(37-13-5-3-6-14-37)56-27-9-4-10-28-56/h3,5-8,13-16,19-26,31-32,42-45H,4,9-12,17-18,27-30H2,1-2H3,(H,51,53)(H,52,54)/t42-,43-,44+,45+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 821.47 g/mol, XLogP of 9.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 67146702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).