(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H50N8O2 — CID 46847259

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N8O2/c1-53(2)43(33-13-7-5-8-14-33)47(57)55-27-11-17-41(55)45-49-37-25-23-35(29-39(37)51-45)31-19-21-32(22-20-31)36-24-26-38-40(30-36)52-46(50-38)42-18-12-28-56(42)48(58)44(54(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-30,41-44H,11-12,17-18,27-28H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43+,44+/m0/s1
InChIKeyKJKKQDVERLWVOH-IYTFMMMVSA-N
MW770.98 g/mol
LogP8.71
Rot. Bonds10

About (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 46847259) has the molecular formula C48H50N8O2 and a molecular weight of 770.98 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID46847259
Molecular FormulaC48H50N8O2
Molecular Weight770.98 g/mol
Exact Mass770.41
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N8O2/c1-53(2)43(33-13-7-5-8-14-33)47(57)55-27-11-17-41(55)45-49-37-25-23-35(29-39(37)51-45)31-19-21-32(22-20-31)36-24-26-38-40(30-36)52-46(50-38)42-18-12-28-56(42)48(58)44(54(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-30,41-44H,11-12,17-18,27-28H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43+,44+/m0/s1
InChIKeyKJKKQDVERLWVOH-IYTFMMMVSA-N
XLogP8.71
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 46847259) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is KJKKQDVERLWVOH-IYTFMMMVSA-N. The full InChI is InChI=1S/C48H50N8O2/c1-53(2)43(33-13-7-5-8-14-33)47(57)55-27-11-17-41(55)45-49-37-25-23-35(29-39(37)51-45)31-19-21-32(22-20-31)36-24-26-38-40(30-36)52-46(50-38)42-18-12-28-56(42)48(58)44(54(3)4)34-15-9-6-10-16-34/h5-10,13-16,19-26,29-30,41-44H,11-12,17-18,27-28H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43+,44+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 770.98 g/mol, XLogP of 8.71, 10 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-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 46847259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).