(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone

C41H47N7O3+2 — CID 86578456

IUPAC(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H]5CCCO5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H45N7O3/c1-46(2)37(31-9-4-3-5-10-31)41(50)48-23-7-12-35(48)39-43-26-33(45-39)30-20-16-28(17-21-30)27-14-18-29(19-15-27)32-25-42-38(44-32)34-11-6-22-47(34)40(49)36-13-8-24-51-36/h3-5,9-10,14-21,25-26,34-37H,6-8,11-13,22-24H2,1-2H3,(H,42,44)(H,43,45)/p+2/t34?,35?,36-,37-/m1/s1
InChIKeyLCVVOGSBGVZEFF-YNPPORQASA-P
MW685.87 g/mol
LogP4.11
Rot. Bonds9

About (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone (PubChem CID 86578456) has the molecular formula C41H47N7O3+2 and a molecular weight of 685.87 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone
PubChem CID86578456
Molecular FormulaC41H47N7O3+2
Molecular Weight685.87 g/mol
Exact Mass685.37
IUPAC Name(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H]5CCCO5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H45N7O3/c1-46(2)37(31-9-4-3-5-10-31)41(50)48-23-7-12-35(48)39-43-26-33(45-39)30-20-16-28(17-21-30)27-14-18-29(19-15-27)32-25-42-38(44-32)34-11-6-22-47(34)40(49)36-13-8-24-51-36/h3-5,9-10,14-21,25-26,34-37H,6-8,11-13,22-24H2,1-2H3,(H,42,44)(H,43,45)/p+2/t34?,35?,36-,37-/m1/s1
InChIKeyLCVVOGSBGVZEFF-YNPPORQASA-P
XLogP4.11
TPSA112.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.87
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone (CID 86578456) is (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)[NH+]1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC[NH+]5C(=O)[C@H]5CCCO5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone?
The InChIKey is LCVVOGSBGVZEFF-YNPPORQASA-P. The full InChI is InChI=1S/C41H45N7O3/c1-46(2)37(31-9-4-3-5-10-31)41(50)48-23-7-12-35(48)39-43-26-33(45-39)30-20-16-28(17-21-30)27-14-18-29(19-15-27)32-25-42-38(44-32)34-11-6-22-47(34)40(49)36-13-8-24-51-36/h3-5,9-10,14-21,25-26,34-37H,6-8,11-13,22-24H2,1-2H3,(H,42,44)(H,43,45)/p+2/t34?,35?,36-,37-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone has a molecular weight of 685.87 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[2-[5-[4-[4-[2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-1-ium-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-ium-1-yl]-2-phenylethanone is sourced from PubChem (CID 86578456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).