(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C44H46N8O2 — CID 67530622

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C44H46N8O2/c1-49(2)39(31-13-7-5-8-14-31)43(53)51-25-11-17-37(51)41-45-33-23-21-29(27-35(33)47-41)19-20-30-22-24-34-36(28-30)48-42(46-34)38-18-12-26-52(38)44(54)40(50(3)4)32-15-9-6-10-16-32/h5-10,13-16,21-24,27-28,37-40H,11-12,17-18,25-26H2,1-4H3,(H,45,47)(H,46,48)/t37-,38-,39+,40+/m0/s1
InChIKeyMSEKYTXLIISNOI-JPYDVTDNSA-N
MW718.91 g/mol
LogP6.77
Rot. Bonds8

About (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67530622) has the molecular formula C44H46N8O2 and a molecular weight of 718.91 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67530622
Molecular FormulaC44H46N8O2
Molecular Weight718.91 g/mol
Exact Mass718.37
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C44H46N8O2/c1-49(2)39(31-13-7-5-8-14-31)43(53)51-25-11-17-37(51)41-45-33-23-21-29(27-35(33)47-41)19-20-30-22-24-34-36(28-30)48-42(46-34)38-18-12-26-52(38)44(54)40(50(3)4)32-15-9-6-10-16-32/h5-10,13-16,21-24,27-28,37-40H,11-12,17-18,25-26H2,1-4H3,(H,45,47)(H,46,48)/t37-,38-,39+,40+/m0/s1
InChIKeyMSEKYTXLIISNOI-JPYDVTDNSA-N
XLogP6.77
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67530622) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is MSEKYTXLIISNOI-JPYDVTDNSA-N. The full InChI is InChI=1S/C44H46N8O2/c1-49(2)39(31-13-7-5-8-14-31)43(53)51-25-11-17-37(51)41-45-33-23-21-29(27-35(33)47-41)19-20-30-22-24-34-36(28-30)48-42(46-34)38-18-12-26-52(38)44(54)40(50(3)4)32-15-9-6-10-16-32/h5-10,13-16,21-24,27-28,37-40H,11-12,17-18,25-26H2,1-4H3,(H,45,47)(H,46,48)/t37-,38-,39+,40+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 718.91 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67530622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).