benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate

C47H49N7O5 — CID 46214246

IUPACbenzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC6(CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H49N7O5/c1-52(2)42(37-12-7-4-8-13-37)45(55)53-25-9-14-40(53)43-48-28-38(50-43)35-19-15-33(16-20-35)34-17-21-36(22-18-34)39-29-49-44(51-39)41-31-59-47(23-26-57-27-24-47)54(41)46(56)58-30-32-10-5-3-6-11-32/h3-8,10-13,15-22,28-29,40-42H,9,14,23-27,30-31H2,1-2H3,(H,48,50)(H,49,51)/t40-,41-,42+/m0/s1
InChIKeyJPCPSCQDMJHICG-WTQYMLSTSA-N
MW791.95 g/mol
LogP8.32
Rot. Bonds10

About benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate

benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 46214246) has the molecular formula C47H49N7O5 and a molecular weight of 791.95 g/mol. Its IUPAC name is benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID46214246
Molecular FormulaC47H49N7O5
Molecular Weight791.95 g/mol
Exact Mass791.38
IUPAC Namebenzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC6(CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H49N7O5/c1-52(2)42(37-12-7-4-8-13-37)45(55)53-25-9-14-40(53)43-48-28-38(50-43)35-19-15-33(16-20-35)34-17-21-36(22-18-34)39-29-49-44(51-39)41-31-59-47(23-26-57-27-24-47)54(41)46(56)58-30-32-10-5-3-6-11-32/h3-8,10-13,15-22,28-29,40-42H,9,14,23-27,30-31H2,1-2H3,(H,48,50)(H,49,51)/t40-,41-,42+/m0/s1
InChIKeyJPCPSCQDMJHICG-WTQYMLSTSA-N
XLogP8.32
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate (CID 46214246) is benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC6(CCOCC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is JPCPSCQDMJHICG-WTQYMLSTSA-N. The full InChI is InChI=1S/C47H49N7O5/c1-52(2)42(37-12-7-4-8-13-37)45(55)53-25-9-14-40(53)43-48-28-38(50-43)35-19-15-33(16-20-35)34-17-21-36(22-18-34)39-29-49-44(51-39)41-31-59-47(23-26-57-27-24-47)54(41)46(56)58-30-32-10-5-3-6-11-32/h3-8,10-13,15-22,28-29,40-42H,9,14,23-27,30-31H2,1-2H3,(H,48,50)(H,49,51)/t40-,41-,42+/m0/s1.
What are the key properties of benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 791.95 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 46214246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).