[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

C232H304N38O60P6S4 — CID 161320464

IUPAC[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC
InChIInChI=1S/C41H55N6O10PS.C39H52N7O10P.2C39H51N6O10PS.C37H48N7O10P.C37H47N6O10PS/c1-9-24-20-41(24,58(52,53)55-10-2)46-36(49)32-18-27(21-47(32)37(50)34(40(5,6)7)44-39(51)57-25-13-11-12-14-25)56-33-19-30(42-29-17-26(54-8)15-16-28(29)33)31-22-59-38(43-31)45-35(48)23(3)4;1-8-23-19-39(23,57(51,52)54-9-2)45-34(48)31-17-26(21-46(31)35(49)33(38(4,5)6)44-37(50)56-24-12-10-11-13-24)55-32-18-29(30-20-40-36(43-30)41-22(3)47)42-28-16-25(53-7)14-15-27(28)32;1-8-22-18-39(22,56(50,51)52)44-34(47)30-16-25(19-45(30)35(48)32(38(4,5)6)42-37(49)55-23-11-9-10-12-23)54-31-17-28(40-27-15-24(53-7)13-14-26(27)31)29-20-57-36(41-29)43-33(46)21(2)3;1-8-23-19-39(23,56(50,51)53-9-2)44-34(47)31-17-26(20-45(31)35(48)33(38(4,5)6)43-37(49)55-24-12-10-11-13-24)54-32-18-29(30-21-57-36(42-30)40-22(3)46)41-28-16-25(52-7)14-15-27(28)32;1-7-21-17-37(21,55(49,50)51)43-32(46)29-15-24(19-44(29)33(47)31(36(3,4)5)42-35(48)54-22-10-8-9-11-22)53-30-16-27(28-18-38-34(41-28)39-20(2)45)40-26-14-23(52-6)12-13-25(26)30;1-7-21-17-37(21,54(48,49)50)42-32(45)29-15-24(18-43(29)33(46)31(36(3,4)5)41-35(47)53-22-10-8-9-11-22)52-30-16-27(28-19-55-34(40-28)38-20(2)44)39-26-14-23(51-6)12-13-25(26)30/h9,15-17,19,22-25,27,32,34H,1,10-14,18,20-21H2,2-8H3,(H,44,51)(H,46,49)(H,52,53)(H,43,45,48);8,14-16,18,20,23-24,26,31,33H,1,9-13,17,19,21H2,2-7H3,(H,44,50)(H,45,48)(H,51,52)(H2,40,41,43,47);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,42,49)(H,44,47)(H,41,43,46)(H2,50,51,52);8,14-16,18,21,23-24,26,31,33H,1,9-13,17,19-20H2,2-7H3,(H,43,49)(H,44,47)(H,50,51)(H,40,42,46);7,12-14,16,18,21-22,24,29,31H,1,8-11,15,17,19H2,2-6H3,(H,42,48)(H,43,46)(H2,49,50,51)(H2,38,39,41,45);7,12-14,16,19,21-22,24,29,31H,1,8-11,15,17-18H2,2-6H3,(H,41,47)(H,42,45)(H,38,40,44)(H2,48,49,50)/t24-,27-,32?,34-,41+;23-,26-,31+,33-,39+;22-,25-,30+,32-,39+;23-,26-,31+,33-,39+;2*21-,24-,29+,31-,37+/m111111/s1
InChIKeyVKBNECLQVCNDEQ-YCHHWAKOSA-N
MW4899.30 g/mol
LogP32.66
Rot. Bonds80

About [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (PubChem CID 161320464) has the molecular formula C232H304N38O60P6S4 and a molecular weight of 4899.30 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
PubChem CID161320464
Molecular FormulaC232H304N38O60P6S4
Molecular Weight4899.30 g/mol
Exact Mass4895.92
IUPAC Name[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC
InChIInChI=1S/C41H55N6O10PS.C39H52N7O10P.2C39H51N6O10PS.C37H48N7O10P.C37H47N6O10PS/c1-9-24-20-41(24,58(52,53)55-10-2)46-36(49)32-18-27(21-47(32)37(50)34(40(5,6)7)44-39(51)57-25-13-11-12-14-25)56-33-19-30(42-29-17-26(54-8)15-16-28(29)33)31-22-59-38(43-31)45-35(48)23(3)4;1-8-23-19-39(23,57(51,52)54-9-2)45-34(48)31-17-26(21-46(31)35(49)33(38(4,5)6)44-37(50)56-24-12-10-11-13-24)55-32-18-29(30-20-40-36(43-30)41-22(3)47)42-28-16-25(53-7)14-15-27(28)32;1-8-22-18-39(22,56(50,51)52)44-34(47)30-16-25(19-45(30)35(48)32(38(4,5)6)42-37(49)55-23-11-9-10-12-23)54-31-17-28(40-27-15-24(53-7)13-14-26(27)31)29-20-57-36(41-29)43-33(46)21(2)3;1-8-23-19-39(23,56(50,51)53-9-2)44-34(47)31-17-26(20-45(31)35(48)33(38(4,5)6)43-37(49)55-24-12-10-11-13-24)54-32-18-29(30-21-57-36(42-30)40-22(3)46)41-28-16-25(52-7)14-15-27(28)32;1-7-21-17-37(21,55(49,50)51)43-32(46)29-15-24(19-44(29)33(47)31(36(3,4)5)42-35(48)54-22-10-8-9-11-22)53-30-16-27(28-18-38-34(41-28)39-20(2)45)40-26-14-23(52-6)12-13-25(26)30;1-7-21-17-37(21,54(48,49)50)42-32(45)29-15-24(18-43(29)33(46)31(36(3,4)5)41-35(47)53-22-10-8-9-11-22)52-30-16-27(28-19-55-34(40-28)38-20(2)44)39-26-14-23(51-6)12-13-25(26)30/h9,15-17,19,22-25,27,32,34H,1,10-14,18,20-21H2,2-8H3,(H,44,51)(H,46,49)(H,52,53)(H,43,45,48);8,14-16,18,20,23-24,26,31,33H,1,9-13,17,19,21H2,2-7H3,(H,44,50)(H,45,48)(H,51,52)(H2,40,41,43,47);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,42,49)(H,44,47)(H,41,43,46)(H2,50,51,52);8,14-16,18,21,23-24,26,31,33H,1,9-13,17,19-20H2,2-7H3,(H,43,49)(H,44,47)(H,50,51)(H,40,42,46);7,12-14,16,18,21-22,24,29,31H,1,8-11,15,17,19H2,2-6H3,(H,42,48)(H,43,46)(H2,49,50,51)(H2,38,39,41,45);7,12-14,16,19,21-22,24,29,31H,1,8-11,15,17-18H2,2-6H3,(H,41,47)(H,42,45)(H,38,40,44)(H2,48,49,50)/t24-,27-,32?,34-,41+;23-,26-,31+,33-,39+;22-,25-,30+,32-,39+;23-,26-,31+,33-,39+;2*21-,24-,29+,31-,37+/m111111/s1
InChIKeyVKBNECLQVCNDEQ-YCHHWAKOSA-N
XLogP32.66
TPSA1310.24 Ų
H-Bond Donors29
H-Bond Acceptors67
Rotatable Bonds80
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004899.30
LogP ≤ 532.66
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1067

Analyze [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid with MolForge

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Related Compounds

[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 157385463
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid
CID 11686551
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 89107906
[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 58655226
butyl-[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 88955041
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 11721939
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-propan-2-ylphosphinic acid
CID 11707677
[[(1S,2S)-1-[[(4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate
CID 88954990
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-2-ethenyl-1-[ethoxy(pyridin-2-ylmethyl)phosphoryl]cyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91520465
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane
CID 159247093
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
CID 57394773
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-phenylphosphinic acid
CID 88955097

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The IUPAC name of [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (CID 161320464) is [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.
What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cnc(NC(C)=O)[nH]3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)OCC.
What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The InChIKey is VKBNECLQVCNDEQ-YCHHWAKOSA-N. The full InChI is InChI=1S/C41H55N6O10PS.C39H52N7O10P.2C39H51N6O10PS.C37H48N7O10P.C37H47N6O10PS/c1-9-24-20-41(24,58(52,53)55-10-2)46-36(49)32-18-27(21-47(32)37(50)34(40(5,6)7)44-39(51)57-25-13-11-12-14-25)56-33-19-30(42-29-17-26(54-8)15-16-28(29)33)31-22-59-38(43-31)45-35(48)23(3)4;1-8-23-19-39(23,57(51,52)54-9-2)45-34(48)31-17-26(21-46(31)35(49)33(38(4,5)6)44-37(50)56-24-12-10-11-13-24)55-32-18-29(30-20-40-36(43-30)41-22(3)47)42-28-16-25(53-7)14-15-27(28)32;1-8-22-18-39(22,56(50,51)52)44-34(47)30-16-25(19-45(30)35(48)32(38(4,5)6)42-37(49)55-23-11-9-10-12-23)54-31-17-28(40-27-15-24(53-7)13-14-26(27)31)29-20-57-36(41-29)43-33(46)21(2)3;1-8-23-19-39(23,56(50,51)53-9-2)44-34(47)31-17-26(20-45(31)35(48)33(38(4,5)6)43-37(49)55-24-12-10-11-13-24)54-32-18-29(30-21-57-36(42-30)40-22(3)46)41-28-16-25(52-7)14-15-27(28)32;1-7-21-17-37(21,55(49,50)51)43-32(46)29-15-24(19-44(29)33(47)31(36(3,4)5)42-35(48)54-22-10-8-9-11-22)53-30-16-27(28-18-38-34(41-28)39-20(2)45)40-26-14-23(52-6)12-13-25(26)30;1-7-21-17-37(21,54(48,49)50)42-32(45)29-15-24(18-43(29)33(46)31(36(3,4)5)41-35(47)53-22-10-8-9-11-22)52-30-16-27(28-19-55-34(40-28)38-20(2)44)39-26-14-23(51-6)12-13-25(26)30/h9,15-17,19,22-25,27,32,34H,1,10-14,18,20-21H2,2-8H3,(H,44,51)(H,46,49)(H,52,53)(H,43,45,48);8,14-16,18,20,23-24,26,31,33H,1,9-13,17,19,21H2,2-7H3,(H,44,50)(H,45,48)(H,51,52)(H2,40,41,43,47);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,42,49)(H,44,47)(H,41,43,46)(H2,50,51,52);8,14-16,18,21,23-24,26,31,33H,1,9-13,17,19-20H2,2-7H3,(H,43,49)(H,44,47)(H,50,51)(H,40,42,46);7,12-14,16,18,21-22,24,29,31H,1,8-11,15,17,19H2,2-6H3,(H,42,48)(H,43,46)(H2,49,50,51)(H2,38,39,41,45);7,12-14,16,19,21-22,24,29,31H,1,8-11,15,17-18H2,2-6H3,(H,41,47)(H,42,45)(H,38,40,44)(H2,48,49,50)/t24-,27-,32?,34-,41+;23-,26-,31+,33-,39+;22-,25-,30+,32-,39+;23-,26-,31+,33-,39+;2*21-,24-,29+,31-,37+/m111111/s1.
What are the key properties of [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid has a molecular weight of 4899.30 g/mol, XLogP of 32.66, 80 rotatable bonds, 29 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1H-imidazol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-ethoxyphosphinic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is sourced from PubChem (CID 161320464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).