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

C43H43N7O4 — CID 46215235

IUPACbenzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H43N7O4/c1-48(2)38(34-12-7-4-8-13-34)41(51)49-23-9-14-37(49)39-44-26-35(46-39)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-27-45-40(47-36)42-50(24-25-53-42)43(52)54-28-29-10-5-3-6-11-29/h3-8,10-13,15-22,26-27,37-38,42H,9,14,23-25,28H2,1-2H3,(H,44,46)(H,45,47)/t37-,38+,42-/m0/s1
InChIKeyVRGRTHKOLUYEEQ-PHGZYIHRSA-N
MW721.86 g/mol
LogP7.77
Rot. Bonds10

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

benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 46215235) has the molecular formula C43H43N7O4 and a molecular weight of 721.86 g/mol. Its IUPAC name is benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID46215235
Molecular FormulaC43H43N7O4
Molecular Weight721.86 g/mol
Exact Mass721.34
IUPAC Namebenzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H43N7O4/c1-48(2)38(34-12-7-4-8-13-34)41(51)49-23-9-14-37(49)39-44-26-35(46-39)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-27-45-40(47-36)42-50(24-25-53-42)43(52)54-28-29-10-5-3-6-11-29/h3-8,10-13,15-22,26-27,37-38,42H,9,14,23-25,28H2,1-2H3,(H,44,46)(H,45,47)/t37-,38+,42-/m0/s1
InChIKeyVRGRTHKOLUYEEQ-PHGZYIHRSA-N
XLogP7.77
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate (CID 46215235) is benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5OCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VRGRTHKOLUYEEQ-PHGZYIHRSA-N. The full InChI is InChI=1S/C43H43N7O4/c1-48(2)38(34-12-7-4-8-13-34)41(51)49-23-9-14-37(49)39-44-26-35(46-39)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-27-45-40(47-36)42-50(24-25-53-42)43(52)54-28-29-10-5-3-6-11-29/h3-8,10-13,15-22,26-27,37-38,42H,9,14,23-25,28H2,1-2H3,(H,44,46)(H,45,47)/t37-,38+,42-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate?
benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 721.86 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 46215235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).