(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C202H253N33O50S7 — CID 159087845

IUPAC(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=CC(=O)NC[C@H](NC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)NC[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](CC(C)C)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C55H78N10O15S2.C40H50N8O10S2.C38H45N5O9S.C36H39N5O8S.C33H41N5O8S/c1-4-36-31-55(36,53(72)64-82(74,75)39-16-17-39)63-50(70)43-30-38(80-51-40-18-15-37(76-3)29-35(40)19-22-58-51)33-65(43)52(71)41(32-59-45(66)5-2)60-48(69)14-8-13-47(68)57-21-10-24-78-26-28-79-27-25-77-23-9-20-56-46(67)12-7-6-11-44-49-42(34-81-44)61-54(73)62-49;1-4-23-18-40(23,38(53)47-60(55,56)26-11-12-26)46-35(51)30-17-25(58-36-27-13-10-24(57-3)16-22(27)14-15-41-36)20-48(30)37(52)28(19-42-32(49)5-2)43-33(50)9-7-6-8-31-34-29(21-59-31)44-39(54)45-34;1-4-26-21-38(26,36(47)42-53(49,50)29-12-13-29)41-33(45)32-20-28-22-43(32)35(46)31(14-11-27(44)18-23(2)3)40-37(48)51-17-7-5-6-8-24-9-10-25-15-16-39-34(52-28)30(25)19-24;1-4-24-20-36(24,35(45)40-50(46,47)27-12-13-27)39-32(43)30-19-26(49-33-28-14-11-25(48-3)18-23(28)15-16-37-33)21-41(30)34(44)29(38-31(42)5-2)17-22-9-7-6-8-10-22;1-6-21-17-33(21,32(42)37-47(43,44)24-9-10-24)36-29(40)27-16-23(18-38(27)31(41)26(14-19(3)4)35-28(39)7-2)46-30-25-11-8-22(45-5)15-20(25)12-13-34-30/h4-5,15,18-19,22,29,36,38-39,41-44,49H,1-2,6-14,16-17,20-21,23-28,30-34H2,3H3,(H,56,67)(H,57,68)(H,59,66)(H,60,69)(H,63,70)(H,64,72)(H2,61,62,73);4-5,10,13-16,23,25-26,28-31,34H,1-2,6-9,11-12,17-21H2,3H3,(H,42,49)(H,43,50)(H,46,51)(H,47,53)(H2,44,45,54);4,6,8-10,15-16,18-19,26,28-29,31-32H,1,5,7,11-14,17,20-22H2,2-3H3,(H,40,48)(H,41,45)(H,42,47);4-11,14-16,18,24,26-27,29-30H,1-2,12-13,17,19-21H2,3H3,(H,38,42)(H,39,43)(H,40,45);6-8,11-13,15,19,21,23-24,26-27H,1-2,9-10,14,16-18H2,3-5H3,(H,35,39)(H,36,40)(H,37,42)/b;;8-6-;;/t36-,38-,41+,42+,43+,44+,49+,55-;23-,25-,28+,29-,30+,31-,34-,40-;26-,28+,31-,32-,38+;24-,26-,29-,30+,36-;21-,23-,26-,27+,33-/m11011/s1
InChIKeyKBRBWWGUSSXPRP-NWGBVVOXSA-N
MW4167.90 g/mol
LogP9.40
Rot. Bonds94

About (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 159087845) has the molecular formula C202H253N33O50S7 and a molecular weight of 4167.90 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
PubChem CID159087845
Molecular FormulaC202H253N33O50S7
Molecular Weight4167.90 g/mol
Exact Mass4164.63
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=CC(=O)NC[C@H](NC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)NC[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](CC(C)C)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C55H78N10O15S2.C40H50N8O10S2.C38H45N5O9S.C36H39N5O8S.C33H41N5O8S/c1-4-36-31-55(36,53(72)64-82(74,75)39-16-17-39)63-50(70)43-30-38(80-51-40-18-15-37(76-3)29-35(40)19-22-58-51)33-65(43)52(71)41(32-59-45(66)5-2)60-48(69)14-8-13-47(68)57-21-10-24-78-26-28-79-27-25-77-23-9-20-56-46(67)12-7-6-11-44-49-42(34-81-44)61-54(73)62-49;1-4-23-18-40(23,38(53)47-60(55,56)26-11-12-26)46-35(51)30-17-25(58-36-27-13-10-24(57-3)16-22(27)14-15-41-36)20-48(30)37(52)28(19-42-32(49)5-2)43-33(50)9-7-6-8-31-34-29(21-59-31)44-39(54)45-34;1-4-26-21-38(26,36(47)42-53(49,50)29-12-13-29)41-33(45)32-20-28-22-43(32)35(46)31(14-11-27(44)18-23(2)3)40-37(48)51-17-7-5-6-8-24-9-10-25-15-16-39-34(52-28)30(25)19-24;1-4-24-20-36(24,35(45)40-50(46,47)27-12-13-27)39-32(43)30-19-26(49-33-28-14-11-25(48-3)18-23(28)15-16-37-33)21-41(30)34(44)29(38-31(42)5-2)17-22-9-7-6-8-10-22;1-6-21-17-33(21,32(42)37-47(43,44)24-9-10-24)36-29(40)27-16-23(18-38(27)31(41)26(14-19(3)4)35-28(39)7-2)46-30-25-11-8-22(45-5)15-20(25)12-13-34-30/h4-5,15,18-19,22,29,36,38-39,41-44,49H,1-2,6-14,16-17,20-21,23-28,30-34H2,3H3,(H,56,67)(H,57,68)(H,59,66)(H,60,69)(H,63,70)(H,64,72)(H2,61,62,73);4-5,10,13-16,23,25-26,28-31,34H,1-2,6-9,11-12,17-21H2,3H3,(H,42,49)(H,43,50)(H,46,51)(H,47,53)(H2,44,45,54);4,6,8-10,15-16,18-19,26,28-29,31-32H,1,5,7,11-14,17,20-22H2,2-3H3,(H,40,48)(H,41,45)(H,42,47);4-11,14-16,18,24,26-27,29-30H,1-2,12-13,17,19-21H2,3H3,(H,38,42)(H,39,43)(H,40,45);6-8,11-13,15,19,21,23-24,26-27H,1-2,9-10,14,16-18H2,3-5H3,(H,35,39)(H,36,40)(H,37,42)/b;;8-6-;;/t36-,38-,41+,42+,43+,44+,49+,55-;23-,25-,28+,29-,30+,31-,34-,40-;26-,28+,31-,32-,38+;24-,26-,29-,30+,36-;21-,23-,26-,27+,33-/m11011/s1
InChIKeyKBRBWWGUSSXPRP-NWGBVVOXSA-N
XLogP9.40
TPSA1108.92 Ų
H-Bond Donors23
H-Bond Acceptors57
Rotatable Bonds94
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004167.90
LogP ≤ 59.40
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1057

Analyze (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 58001610
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 68613134
(2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 122496579
(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 24816429
(3R,5S,16E)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,24-diazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
CID 123380138
(3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid
CID 91447981
(5S,8S)-8-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-24-phenyl-2,11-dioxa-6,9,23-triazatetracyclo[17.6.2.13,6.022,26]octacosa-1(25),17,19(27),20,22(26),23-hexaene-5-carboxamide
CID 90909833
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
(2S,4R)-1-[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 130178854
2-phenylpropan-2-yl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593834
(3R)-8-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 88971390
(3R,5S,8S,16E)-8-cyclopentyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,24-triazatetracyclo[16.6.2.13,6.021,25]heptacosa-1(24),16,18(26),19,21(25),22-hexaene-5-carboxamide
CID 147078073

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 159087845) is (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=CC(=O)NC[C@H](NC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)NC[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](CC(C)C)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The InChIKey is KBRBWWGUSSXPRP-NWGBVVOXSA-N. The full InChI is InChI=1S/C55H78N10O15S2.C40H50N8O10S2.C38H45N5O9S.C36H39N5O8S.C33H41N5O8S/c1-4-36-31-55(36,53(72)64-82(74,75)39-16-17-39)63-50(70)43-30-38(80-51-40-18-15-37(76-3)29-35(40)19-22-58-51)33-65(43)52(71)41(32-59-45(66)5-2)60-48(69)14-8-13-47(68)57-21-10-24-78-26-28-79-27-25-77-23-9-20-56-46(67)12-7-6-11-44-49-42(34-81-44)61-54(73)62-49;1-4-23-18-40(23,38(53)47-60(55,56)26-11-12-26)46-35(51)30-17-25(58-36-27-13-10-24(57-3)16-22(27)14-15-41-36)20-48(30)37(52)28(19-42-32(49)5-2)43-33(50)9-7-6-8-31-34-29(21-59-31)44-39(54)45-34;1-4-26-21-38(26,36(47)42-53(49,50)29-12-13-29)41-33(45)32-20-28-22-43(32)35(46)31(14-11-27(44)18-23(2)3)40-37(48)51-17-7-5-6-8-24-9-10-25-15-16-39-34(52-28)30(25)19-24;1-4-24-20-36(24,35(45)40-50(46,47)27-12-13-27)39-32(43)30-19-26(49-33-28-14-11-25(48-3)18-23(28)15-16-37-33)21-41(30)34(44)29(38-31(42)5-2)17-22-9-7-6-8-10-22;1-6-21-17-33(21,32(42)37-47(43,44)24-9-10-24)36-29(40)27-16-23(18-38(27)31(41)26(14-19(3)4)35-28(39)7-2)46-30-25-11-8-22(45-5)15-20(25)12-13-34-30/h4-5,15,18-19,22,29,36,38-39,41-44,49H,1-2,6-14,16-17,20-21,23-28,30-34H2,3H3,(H,56,67)(H,57,68)(H,59,66)(H,60,69)(H,63,70)(H,64,72)(H2,61,62,73);4-5,10,13-16,23,25-26,28-31,34H,1-2,6-9,11-12,17-21H2,3H3,(H,42,49)(H,43,50)(H,46,51)(H,47,53)(H2,44,45,54);4,6,8-10,15-16,18-19,26,28-29,31-32H,1,5,7,11-14,17,20-22H2,2-3H3,(H,40,48)(H,41,45)(H,42,47);4-11,14-16,18,24,26-27,29-30H,1-2,12-13,17,19-21H2,3H3,(H,38,42)(H,39,43)(H,40,45);6-8,11-13,15,19,21,23-24,26-27H,1-2,9-10,14,16-18H2,3-5H3,(H,35,39)(H,36,40)(H,37,42)/b;;8-6-;;/t36-,38-,41+,42+,43+,44+,49+,55-;23-,25-,28+,29-,30+,31-,34-,40-;26-,28+,31-,32-,38+;24-,26-,29-,30+,36-;21-,23-,26-,27+,33-/m11011/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
(2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 4167.90 g/mol, XLogP of 9.40, 94 rotatable bonds, 23 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]pentanediamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2R)-3-phenyl-2-(prop-2-enoylamino)propanoyl]pyrrolidine-2-carboxamide;(3R,5S,8S,15E)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 159087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).