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

C48H47F3N6O5 — CID 58432520

IUPACbenzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=C(C(F)(F)F)N=C([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H47F3N6O5/c1-55(2)42(36-12-7-4-8-13-36)45(58)56-24-9-14-40(56)44-52-27-39(54-44)35-21-17-33(18-22-35)32-15-19-34(20-16-32)37-26-38(53-43(37)48(49,50)51)41-29-62-47(23-25-60-30-47)57(41)46(59)61-28-31-10-5-3-6-11-31/h3-8,10-13,15-22,27,40-42H,9,14,23-26,28-30H2,1-2H3,(H,52,54)/t40-,41-,42+,47?/m0/s1
InChIKeySBRSAEULEXVVPV-MUHVBJIDSA-N
MW844.94 g/mol
LogP8.98
Rot. Bonds10

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

benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (PubChem CID 58432520) has the molecular formula C48H47F3N6O5 and a molecular weight of 844.94 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
PubChem CID58432520
Molecular FormulaC48H47F3N6O5
Molecular Weight844.94 g/mol
Exact Mass844.36
IUPAC Namebenzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=C(C(F)(F)F)N=C([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H47F3N6O5/c1-55(2)42(36-12-7-4-8-13-36)45(58)56-24-9-14-40(56)44-52-27-39(54-44)35-21-17-33(18-22-35)32-15-19-34(20-16-32)37-26-38(53-43(37)48(49,50)51)41-29-62-47(23-25-60-30-47)57(41)46(59)61-28-31-10-5-3-6-11-31/h3-8,10-13,15-22,27,40-42H,9,14,23-26,28-30H2,1-2H3,(H,52,54)/t40-,41-,42+,47?/m0/s1
InChIKeySBRSAEULEXVVPV-MUHVBJIDSA-N
XLogP8.98
TPSA112.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 76328880
methyl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 76332563
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 76332616
benzyl 3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 76336217
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxycyclohexanecarbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156010002
benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 156010882
benzyl N-[(3S)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 156011841
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[(4-methoxypiperidine-1-carbonyl)amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156012762
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156015476
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-(4-benzamidophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156018062

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate (CID 58432520) is benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-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-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=C(C(F)(F)F)N=C([C@@H]5COC6(CCOC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
The InChIKey is SBRSAEULEXVVPV-MUHVBJIDSA-N. The full InChI is InChI=1S/C48H47F3N6O5/c1-55(2)42(36-12-7-4-8-13-36)45(58)56-24-9-14-40(56)44-52-27-39(54-44)35-21-17-33(18-22-35)32-15-19-34(20-16-32)37-26-38(53-43(37)48(49,50)51)41-29-62-47(23-25-60-30-47)57(41)46(59)61-28-31-10-5-3-6-11-31/h3-8,10-13,15-22,27,40-42H,9,14,23-26,28-30H2,1-2H3,(H,52,54)/t40-,41-,42+,47?/m0/s1.
What are the key properties of benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate?
benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate has a molecular weight of 844.94 g/mol, XLogP of 8.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-3H-pyrrol-2-yl]-1,7-dioxa-4-azaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 58432520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).