tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate

C203H248F3N31O23 — CID 160719718

IUPACtert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1.CC(C)(C)OC(=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)OC(C)(C)C)nc3-4)cc2)[nH]1.CCc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc2-3)cc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)ccc1-2)C(C)C.C[C@@H](c1nc2c([nH]1)CCOc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc1-2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H51F3N6O4.C42H51N7O6.C41H48N6O4.C41H52N6O4.C37H46N6O5/c1-40(2,3)54-38(52)50-22-8-12-32(50)36-47-31(20-21-42(43,44)45)34(48-36)26-16-14-25(15-17-26)27-18-19-29-28(24-27)10-7-11-30-35(29)49-37(46-30)33-13-9-23-51(33)39(53)55-41(4,5)6;1-24(2)31(22-36(50)54-4)41(52)49-20-8-12-35(49)39-45-32-10-6-9-29-21-28(17-18-30(29)37(32)47-39)26-13-15-27(16-14-26)33-23-43-38(46-33)34-11-7-19-48(34)40(51)25(3)44-42(53)55-5;1-40(2,3)50-38(48)46-31-17-26(31)19-33(46)36-42-21-30(44-36)23-12-10-22(11-13-23)24-14-15-28-25(16-24)8-7-9-29-35(28)45-37(43-29)34-20-27-18-32(27)47(34)39(49)51-41(4,5)6;1-8-30-34(44-36(42-30)32-14-10-22-46(32)38(48)50-40(2,3)4)26-18-16-25(17-19-26)27-20-21-29-28(24-27)12-9-13-31-35(29)45-37(43-31)33-15-11-23-47(33)39(49)51-41(5,6)7;1-22(42(8)34(44)47-36(2,3)4)32-39-27-17-19-46-30-20-25(15-16-26(30)31(27)41-32)23-11-13-24(14-12-23)28-21-38-33(40-28)29-10-9-18-43(29)35(45)48-37(5,6)7/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);13-18,21,23-25,31,34-35H,6-12,19-20,22H2,1-5H3,(H,43,46)(H,44,53)(H,45,47);10-16,21,26-27,31-34H,7-9,17-20H2,1-6H3,(H,42,44)(H,43,45);16-21,24,32-33H,8-15,22-23H2,1-7H3,(H,42,44)(H,43,45);11-16,20-22,29H,9-10,17-19H2,1-8H3,(H,38,40)(H,39,41)/t32-,33-;25-,31-,34-,35-;26-,27-,31-,32-,33+,34+;32-,33-;22-,29-/m00100/s1
InChIKeyRSYCABONQJBORK-FAMBLVORSA-N
MW3547.40 g/mol
LogP42.95
Rot. Bonds30

About tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate

tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 160719718) has the molecular formula C203H248F3N31O23 and a molecular weight of 3547.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID160719718
Molecular FormulaC203H248F3N31O23
Molecular Weight3547.40 g/mol
Exact Mass3544.91
IUPAC Nametert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1.CC(C)(C)OC(=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)OC(C)(C)C)nc3-4)cc2)[nH]1.CCc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc2-3)cc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)ccc1-2)C(C)C.C[C@@H](c1nc2c([nH]1)CCOc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc1-2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H51F3N6O4.C42H51N7O6.C41H48N6O4.C41H52N6O4.C37H46N6O5/c1-40(2,3)54-38(52)50-22-8-12-32(50)36-47-31(20-21-42(43,44)45)34(48-36)26-16-14-25(15-17-26)27-18-19-29-28(24-27)10-7-11-30-35(29)49-37(46-30)33-13-9-23-51(33)39(53)55-41(4,5)6;1-24(2)31(22-36(50)54-4)41(52)49-20-8-12-35(49)39-45-32-10-6-9-29-21-28(17-18-30(29)37(32)47-39)26-13-15-27(16-14-26)33-23-43-38(46-33)34-11-7-19-48(34)40(51)25(3)44-42(53)55-5;1-40(2,3)50-38(48)46-31-17-26(31)19-33(46)36-42-21-30(44-36)23-12-10-22(11-13-23)24-14-15-28-25(16-24)8-7-9-29-35(28)45-37(43-29)34-20-27-18-32(27)47(34)39(49)51-41(4,5)6;1-8-30-34(44-36(42-30)32-14-10-22-46(32)38(48)50-40(2,3)4)26-18-16-25(17-19-26)27-20-21-29-28(24-27)12-9-13-31-35(29)45-37(43-31)33-15-11-23-47(33)39(49)51-41(5,6)7;1-22(42(8)34(44)47-36(2,3)4)32-39-27-17-19-46-30-20-25(15-16-26(30)31(27)41-32)23-11-13-24(14-12-23)28-21-38-33(40-28)29-10-9-18-43(29)35(45)48-37(5,6)7/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);13-18,21,23-25,31,34-35H,6-12,19-20,22H2,1-5H3,(H,43,46)(H,44,53)(H,45,47);10-16,21,26-27,31-34H,7-9,17-20H2,1-6H3,(H,42,44)(H,43,45);16-21,24,32-33H,8-15,22-23H2,1-7H3,(H,42,44)(H,43,45);11-16,20-22,29H,9-10,17-19H2,1-8H3,(H,38,40)(H,39,41)/t32-,33-;25-,31-,34-,35-;26-,27-,31-,32-,33+,34+;32-,33-;22-,29-/m00100/s1
InChIKeyRSYCABONQJBORK-FAMBLVORSA-N
XLogP42.95
TPSA637.60 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003547.40
LogP ≤ 542.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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What is the IUPAC name of tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 160719718) is tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1.CC(C)(C)OC(=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)OC(C)(C)C)nc3-4)cc2)[nH]1.CCc1[nH]c([C@@H]2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc2-3)cc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)ccc1-2)C(C)C.C[C@@H](c1nc2c([nH]1)CCOc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc1-2)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is RSYCABONQJBORK-FAMBLVORSA-N. The full InChI is InChI=1S/C42H51F3N6O4.C42H51N7O6.C41H48N6O4.C41H52N6O4.C37H46N6O5/c1-40(2,3)54-38(52)50-22-8-12-32(50)36-47-31(20-21-42(43,44)45)34(48-36)26-16-14-25(15-17-26)27-18-19-29-28(24-27)10-7-11-30-35(29)49-37(46-30)33-13-9-23-51(33)39(53)55-41(4,5)6;1-24(2)31(22-36(50)54-4)41(52)49-20-8-12-35(49)39-45-32-10-6-9-29-21-28(17-18-30(29)37(32)47-39)26-13-15-27(16-14-26)33-23-43-38(46-33)34-11-7-19-48(34)40(51)25(3)44-42(53)55-5;1-40(2,3)50-38(48)46-31-17-26(31)19-33(46)36-42-21-30(44-36)23-12-10-22(11-13-23)24-14-15-28-25(16-24)8-7-9-29-35(28)45-37(43-29)34-20-27-18-32(27)47(34)39(49)51-41(4,5)6;1-8-30-34(44-36(42-30)32-14-10-22-46(32)38(48)50-40(2,3)4)26-18-16-25(17-19-26)27-20-21-29-28(24-27)12-9-13-31-35(29)45-37(43-31)33-15-11-23-47(33)39(49)51-41(5,6)7;1-22(42(8)34(44)47-36(2,3)4)32-39-27-17-19-46-30-20-25(15-16-26(30)31(27)41-32)23-11-13-24(14-12-23)28-21-38-33(40-28)29-10-9-18-43(29)35(45)48-37(5,6)7/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);13-18,21,23-25,31,34-35H,6-12,19-20,22H2,1-5H3,(H,43,46)(H,44,53)(H,45,47);10-16,21,26-27,31-34H,7-9,17-20H2,1-6H3,(H,42,44)(H,43,45);16-21,24,32-33H,8-15,22-23H2,1-7H3,(H,42,44)(H,43,45);11-16,20-22,29H,9-10,17-19H2,1-8H3,(H,38,40)(H,39,41)/t32-,33-;25-,31-,34-,35-;26-,27-,31-,32-,33+,34+;32-,33-;22-,29-/m00100/s1.
What are the key properties of tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?
tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 3547.40 g/mol, XLogP of 42.95, 30 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[12-[4-[5-ethyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,5R)-3-[12-[4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-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]hexane-2-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;methyl (3S)-3-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160719718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).