About (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159131685) has the molecular formula C142H169F3N24O15
and a molecular weight of 2509.06 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159131685) is (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1)C(C)C.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KGYZTPUYBICJFB-FLUHVUTLSA-N. The full InChI is InChI=1S/C55H62N8O2.C46H57F3N8O6.C41H50N8O7/c1-5-60(6-2)50(36-16-11-9-12-17-36)54(64)62-45-29-40(45)31-47(62)52-56-33-44(58-52)35-24-22-34(23-25-35)38-26-27-42-39(28-38)20-15-21-43-49(42)59-53(57-43)48-32-41-30-46(41)63(48)55(65)51(61(7-3)8-4)37-18-13-10-14-19-37;1-25(2)36(54-44(60)62-5)42(58)56-22-8-12-34(56)40-51-33(20-21-46(47,48)49)38(52-40)28-16-14-27(15-17-28)29-18-19-31-30(24-29)10-7-11-32-39(31)53-41(50-32)35-13-9-23-57(35)43(59)37(26(3)4)55-45(61)63-6;1-22(2)33(46-40(52)54-5)38(50)48-17-7-9-30(48)36-42-20-28(43-36)25-13-11-24(12-14-25)26-15-16-27-32(19-26)56-21-29-35(27)45-37(44-29)31-10-8-18-49(31)39(51)34(23(3)4)47-41(53)55-6/h9-14,16-19,22-28,33,40-41,45-48,50-51H,5-8,15,20-21,29-32H2,1-4H3,(H,56,58)(H,57,59);14-19,24-26,34-37H,7-13,20-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);11-16,19-20,22-23,30-31,33-34H,7-10,17-18,21H2,1-6H3,(H,42,43)(H,44,45)(H,46,52)(H,47,53)/t40-,41-,45-,46-,47+,48+,50-,51-;34-,35-,36-,37-;30-,31-,33-,34-/m100/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2509.06 g/mol, XLogP of 24.43, 36 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).