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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate

C50H55N9O5 — CID 46215064

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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CCC(=O)N6CCNCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H55N9O5/c1-56(2)46(39-12-7-4-8-13-39)49(61)58-27-9-14-42(58)47-52-30-40(54-47)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-31-53-48(55-41)43-33-63-45(24-23-44(60)57-28-25-51-26-29-57)59(43)50(62)64-32-34-10-5-3-6-11-34/h3-8,10-13,15-22,30-31,42-43,45-46,51H,9,14,23-29,32-33H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,45?,46+/m0/s1
InChIKeyYVDFOCXWNFJPME-WDEONCGHSA-N
MW862.05 g/mol
LogP7.35
Rot. Bonds13

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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 46215064) has the molecular formula C50H55N9O5 and a molecular weight of 862.05 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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID46215064
Molecular FormulaC50H55N9O5
Molecular Weight862.05 g/mol
Exact Mass861.43
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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CCC(=O)N6CCNCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H55N9O5/c1-56(2)46(39-12-7-4-8-13-39)49(61)58-27-9-14-42(58)47-52-30-40(54-47)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-31-53-48(55-41)43-33-63-45(24-23-44(60)57-28-25-51-26-29-57)59(43)50(62)64-32-34-10-5-3-6-11-34/h3-8,10-13,15-22,30-31,42-43,45-46,51H,9,14,23-29,32-33H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,45?,46+/m0/s1
InChIKeyYVDFOCXWNFJPME-WDEONCGHSA-N
XLogP7.35
TPSA152.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.05
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate (CID 46215064) 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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC(CCC(=O)N6CCNCC6)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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is YVDFOCXWNFJPME-WDEONCGHSA-N. The full InChI is InChI=1S/C50H55N9O5/c1-56(2)46(39-12-7-4-8-13-39)49(61)58-27-9-14-42(58)47-52-30-40(54-47)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-31-53-48(55-41)43-33-63-45(24-23-44(60)57-28-25-51-26-29-57)59(43)50(62)64-32-34-10-5-3-6-11-34/h3-8,10-13,15-22,30-31,42-43,45-46,51H,9,14,23-29,32-33H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,45?,46+/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-(3-oxo-3-piperazin-1-ylpropyl)-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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 862.05 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-oxo-3-piperazin-1-ylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 46215064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).