C224H258F2N42O40 — CID 158191631
[5-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[1-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158191631) has the molecular formula C224H258F2N42O40 and a molecular weight of 4216.78 g/mol. Its IUPAC name is [5-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[1-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
| Compound Name | [5-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[1-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
|---|---|
| PubChem CID | 158191631 |
| Molecular Formula | C224H258F2N42O40 |
| Molecular Weight | 4216.78 g/mol |
| Exact Mass | 4213.94 |
| IUPAC Name | [5-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[1-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
| SMILES | COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc(C5CC(OC(=O)N6Cc7cc8c(cc7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(OC(=O)N2Cc3cc4c(cc3C2)OCO4)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC=CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC=CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5(NC(=O)OC)CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC=CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C |
| InChI | InChI=1S/C51H55F2N9O10.C50H55N9O11.C42H50N8O6.C41H50N8O6.C40H48N8O7/c1-25(2)42(58-48(65)68-5)46(63)61-13-7-8-38(61)44-54-19-36(56-44)27-9-11-32-33-12-10-28(15-35(33)51(52,53)34(32)14-27)37-20-55-45(57-37)39-18-31(23-62(39)47(64)43(26(3)4)59-49(66)69-6)72-50(67)60-21-29-16-40-41(71-24-70-40)17-30(29)22-60;1-25(2)42(55-48(62)65-5)46(60)58-13-7-8-36(58)44-51-19-34(53-44)27-9-11-32-33-12-10-28(15-39(33)70-38(32)14-27)35-20-52-45(54-35)37-18-31(23-59(37)47(61)43(26(3)4)56-49(63)66-6)69-50(64)57-21-29-16-40-41(68-24-67-40)17-30(29)22-57;1-26(2)35(47-40(53)55-3)38(51)49-22-8-10-33(49)36-43-24-31(45-36)29-16-12-27(13-17-29)28-14-18-30(19-15-28)32-25-44-37(46-32)34-11-9-23-50(34)39(52)42(48-41(54)56-4)20-6-5-7-21-42;1-24(2)34(46-40(52)54-5)38(50)48-20-8-7-10-32(48)36-42-22-30(44-36)28-16-12-26(13-17-28)27-14-18-29(19-15-27)31-23-43-37(45-31)33-11-9-21-49(33)39(51)35(25(3)4)47-41(53)55-6;1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)35-41-20-29(43-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-42-36(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6/h9-12,14-17,19-20,25-26,31,38-39,42-43H,7-8,13,18,21-24H2,1-6H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);9-12,14-17,19-20,25-26,31,36-37,42-43H,7-8,13,18,21-24H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63);8,10,12-19,24-26,33-35H,5-7,9,11,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);9,11-19,22-25,32-35H,7-8,10,20-21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);7-16,20-21,23-24,31-34H,17-19,22H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31?,38-,39?,42-,43-;31?,36-,37?,42?,43-;33?,34-,35-;32-,33?,34-,35-;31?,32-,33-,34-/m00000/s1 |
| InChIKey | FZVFFRLYNCJVBV-CIKLBVNXSA-N |
| XLogP | 33.15 |
| TPSA | 991.57 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 308 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4216.78 |
| LogP ≤ 5 | 33.15 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 50 |