(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C52H54N8O2 — CID 131967568

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](c7ccccc7)N(C)C)[nH]c6c5)ccc4c3)cc2[nH]1
InChIInChI=1S/C52H54N8O2/c1-57(2)47(33-13-7-5-8-14-33)51(61)59-27-11-17-45(59)49-53-41-25-23-39(31-43(41)55-49)37-21-19-36-30-38(22-20-35(36)29-37)40-24-26-42-44(32-40)56-50(54-42)46-18-12-28-60(46)52(62)48(58(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-32,45-48,51,61H,11-12,17-18,27-28H2,1-4H3,(H,53,55)(H,54,56)/t45-,46-,47+,48+,51?/m0/s1
InChIKeyXPHCSAACVLISJD-SYCFXCPSSA-N
MW823.06 g/mol
LogP9.65
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 131967568) has the molecular formula C52H54N8O2 and a molecular weight of 823.06 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID131967568
Molecular FormulaC52H54N8O2
Molecular Weight823.06 g/mol
Exact Mass822.44
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](c7ccccc7)N(C)C)[nH]c6c5)ccc4c3)cc2[nH]1
InChIInChI=1S/C52H54N8O2/c1-57(2)47(33-13-7-5-8-14-33)51(61)59-27-11-17-45(59)49-53-41-25-23-39(31-43(41)55-49)37-21-19-36-30-38(22-20-35(36)29-37)40-24-26-42-44(32-40)56-50(54-42)46-18-12-28-60(46)52(62)48(58(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-32,45-48,51,61H,11-12,17-18,27-28H2,1-4H3,(H,53,55)(H,54,56)/t45-,46-,47+,48+,51?/m0/s1
InChIKeyXPHCSAACVLISJD-SYCFXCPSSA-N
XLogP9.65
TPSA107.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 131967568) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](c7ccccc7)N(C)C)[nH]c6c5)ccc4c3)cc2[nH]1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is XPHCSAACVLISJD-SYCFXCPSSA-N. The full InChI is InChI=1S/C52H54N8O2/c1-57(2)47(33-13-7-5-8-14-33)51(61)59-27-11-17-45(59)49-53-41-25-23-39(31-43(41)55-49)37-21-19-36-30-38(22-20-35(36)29-37)40-24-26-42-44(32-40)56-50(54-42)46-18-12-28-60(46)52(62)48(58(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-32,45-48,51,61H,11-12,17-18,27-28H2,1-4H3,(H,53,55)(H,54,56)/t45-,46-,47+,48+,51?/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 823.06 g/mol, XLogP of 9.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(dimethylamino)-1-hydroxy-2-phenylethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 131967568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).