benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate

C49H53N7O5 — CID 46214898

IUPACbenzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CC6CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C49H53N7O5/c1-54(2)45(39-12-7-4-8-13-39)48(57)55-25-9-14-42(55)46-50-29-40(52-46)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-30-51-47(53-41)43-32-60-44(28-33-23-26-59-27-24-33)56(43)49(58)61-31-34-10-5-3-6-11-34/h3-8,10-13,15-22,29-30,33,42-45H,9,14,23-28,31-32H2,1-2H3,(H,50,52)(H,51,53)/t42-,43-,44?,45+/m0/s1
InChIKeyVICRIIWSVQBDSR-KPZHIWRYSA-N
MW820.01 g/mol
LogP8.95
Rot. Bonds12

About benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 46214898) has the molecular formula C49H53N7O5 and a molecular weight of 820.01 g/mol. Its IUPAC name is benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID46214898
Molecular FormulaC49H53N7O5
Molecular Weight820.01 g/mol
Exact Mass819.41
IUPAC Namebenzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CC6CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C49H53N7O5/c1-54(2)45(39-12-7-4-8-13-39)48(57)55-25-9-14-42(55)46-50-29-40(52-46)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-30-51-47(53-41)43-32-60-44(28-33-23-26-59-27-24-33)56(43)49(58)61-31-34-10-5-3-6-11-34/h3-8,10-13,15-22,29-30,33,42-45H,9,14,23-28,31-32H2,1-2H3,(H,50,52)(H,51,53)/t42-,43-,44?,45+/m0/s1
InChIKeyVICRIIWSVQBDSR-KPZHIWRYSA-N
XLogP8.95
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate (CID 46214898) is benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CC6CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is VICRIIWSVQBDSR-KPZHIWRYSA-N. The full InChI is InChI=1S/C49H53N7O5/c1-54(2)45(39-12-7-4-8-13-39)48(57)55-25-9-14-42(55)46-50-29-40(52-46)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-30-51-47(53-41)43-32-60-44(28-33-23-26-59-27-24-33)56(43)49(58)61-31-34-10-5-3-6-11-34/h3-8,10-13,15-22,29-30,33,42-45H,9,14,23-28,31-32H2,1-2H3,(H,50,52)(H,51,53)/t42-,43-,44?,45+/m0/s1.
What are the key properties of benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 820.01 g/mol, XLogP of 8.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-(oxan-4-ylmethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 46214898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).