benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate

C45H44F3N7O5 — CID 70877570

IUPACbenzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESC[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C45H44F3N7O5/c1-28(50-42(56)38(54(2)3)34-12-8-5-9-13-34)40-49-24-35(51-40)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-39(45(46,47)48)53-41(52-37)36-26-60-44(22-23-58-27-44)55(36)43(57)59-25-29-10-6-4-7-11-29/h4-21,24,28,36,38H,22-23,25-27H2,1-3H3,(H,49,51)(H,50,56)(H,52,53)/t28-,36-,38+,44?/m0/s1
InChIKeyCGDFPMZMFHYYID-UGLGPIIESA-N
MW819.89 g/mol
LogP8.46
Rot. Bonds11

About benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate

benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (PubChem CID 70877570) has the molecular formula C45H44F3N7O5 and a molecular weight of 819.89 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
PubChem CID70877570
Molecular FormulaC45H44F3N7O5
Molecular Weight819.89 g/mol
Exact Mass819.34
IUPAC Namebenzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESC[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C45H44F3N7O5/c1-28(50-42(56)38(54(2)3)34-12-8-5-9-13-34)40-49-24-35(51-40)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-39(45(46,47)48)53-41(52-37)36-26-60-44(22-23-58-27-44)55(36)43(57)59-25-29-10-6-4-7-11-29/h4-21,24,28,36,38H,22-23,25-27H2,1-3H3,(H,49,51)(H,50,56)(H,52,53)/t28-,36-,38+,44?/m0/s1
InChIKeyCGDFPMZMFHYYID-UGLGPIIESA-N
XLogP8.46
TPSA137.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (CID 70877570) is benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is C[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1.
What is the InChIKey of benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The InChIKey is CGDFPMZMFHYYID-UGLGPIIESA-N. The full InChI is InChI=1S/C45H44F3N7O5/c1-28(50-42(56)38(54(2)3)34-12-8-5-9-13-34)40-49-24-35(51-40)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-39(45(46,47)48)53-41(52-37)36-26-60-44(22-23-58-27-44)55(36)43(57)59-25-29-10-6-4-7-11-29/h4-21,24,28,36,38H,22-23,25-27H2,1-3H3,(H,49,51)(H,50,56)(H,52,53)/t28-,36-,38+,44?/m0/s1.
What are the key properties of benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate has a molecular weight of 819.89 g/mol, XLogP of 8.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 70877570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).