Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
C154H196N26O41S5 — CID 159821235
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1
InChIInChI=1S/C41H53N7O10S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-59-38)31-18-24-17-26(55-6)11-14-29(24)35(43-31)57-27-19-33-34(49)46-41(37(51)47-60(53,54)28-12-13-28)20-25(41)9-7-15-56-16-8-10-30(36(50)48(33)21-27)45-39(52)58-40(3,4)5;1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45;1-37(2,3)55-36(48)41-28-8-6-15-52-14-5-7-23-20-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-19-25(21-44(30)34(28)46)54-32-27-12-9-24(51-4)17-22(27)18-29(40-32)33-39-13-16-53-33;1-36(2,3)53-35(47)38-28-10-8-16-51-15-7-9-23-20-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-19-25(21-43(29)33(28)45)52-32-27-14-11-24(50-6)17-22(27)18-30(39-32)42(4)5/h7,9,11,14,17-18,22-23,25,27-28,30,33H,8,10,12-13,15-16,19-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);5,7-8,10,13-15,18-19,24,26-27,29-30H,6,9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);5,7,9,12-13,16-18,23,25-26,28,30H,6,8,10-11,14-15,19-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);7,9,11,14,17-18,23,25-26,28-29H,8,10,12-13,15-16,19-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b9-7-;8-5-;7-5-;9-7-/t25-,27?,30+,33+,41-;24-,26?,29+,30+,38-;23-,25?,28+,30+,38-;23-,25?,28+,29+,37-/m1111/s1
InChIKeyNMGMGQDZRZXKMZ-XEUILRCPSA-N
MW3227.74 g/mol
LogP12.19
Rot. Bonds34
About Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 159821235) has the molecular formula C154H196N26O41S5 and a molecular weight of 3227.74 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate |
|---|---|
| PubChem CID | 159821235 |
| Molecular Formula | C154H196N26O41S5 |
| Molecular Weight | 3227.74 g/mol |
| Exact Mass | 3225.27 |
| IUPAC Name | tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate |
| SMILES | COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1 |
| InChI | InChI=1S/C41H53N7O10S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-59-38)31-18-24-17-26(55-6)11-14-29(24)35(43-31)57-27-19-33-34(49)46-41(37(51)47-60(53,54)28-12-13-28)20-25(41)9-7-15-56-16-8-10-30(36(50)48(33)21-27)45-39(52)58-40(3,4)5;1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45;1-37(2,3)55-36(48)41-28-8-6-15-52-14-5-7-23-20-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-19-25(21-44(30)34(28)46)54-32-27-12-9-24(51-4)17-22(27)18-29(40-32)33-39-13-16-53-33;1-36(2,3)53-35(47)38-28-10-8-16-51-15-7-9-23-20-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-19-25(21-43(29)33(28)45)52-32-27-14-11-24(50-6)17-22(27)18-30(39-32)42(4)5/h7,9,11,14,17-18,22-23,25,27-28,30,33H,8,10,12-13,15-16,19-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);5,7-8,10,13-15,18-19,24,26-27,29-30H,6,9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);5,7,9,12-13,16-18,23,25-26,28,30H,6,8,10-11,14-15,19-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);7,9,11,14,17-18,23,25-26,28-29H,8,10,12-13,15-16,19-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b9-7-;8-5-;7-5-;9-7-/t25-,27?,30+,33+,41-;24-,26?,29+,30+,38-;23-,25?,28+,30+,38-;23-,25?,28+,29+,37-/m1111/s1 |
| InChIKey | NMGMGQDZRZXKMZ-XEUILRCPSA-N |
| XLogP | 12.19 |
| TPSA | 838.25 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 226 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3227.74 |
| LogP ≤ 5 | 12.19 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 52 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 159821235) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ncco3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.
What is the InChIKey of Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is NMGMGQDZRZXKMZ-XEUILRCPSA-N. The full InChI is InChI=1S/C41H53N7O10S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-59-38)31-18-24-17-26(55-6)11-14-29(24)35(43-31)57-27-19-33-34(49)46-41(37(51)47-60(53,54)28-12-13-28)20-25(41)9-7-15-56-16-8-10-30(36(50)48(33)21-27)45-39(52)58-40(3,4)5;1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45;1-37(2,3)55-36(48)41-28-8-6-15-52-14-5-7-23-20-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-19-25(21-44(30)34(28)46)54-32-27-12-9-24(51-4)17-22(27)18-29(40-32)33-39-13-16-53-33;1-36(2,3)53-35(47)38-28-10-8-16-51-15-7-9-23-20-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-19-25(21-43(29)33(28)45)52-32-27-14-11-24(50-6)17-22(27)18-30(39-32)42(4)5/h7,9,11,14,17-18,22-23,25,27-28,30,33H,8,10,12-13,15-16,19-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);5,7-8,10,13-15,18-19,24,26-27,29-30H,6,9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);5,7,9,12-13,16-18,23,25-26,28,30H,6,8,10-11,14-15,19-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);7,9,11,14,17-18,23,25-26,28-29H,8,10,12-13,15-16,19-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b9-7-;8-5-;7-5-;9-7-/t25-,27?,30+,33+,41-;24-,26?,29+,30+,38-;23-,25?,28+,30+,38-;23-,25?,28+,29+,37-/m1111/s1.
What are the key properties of Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 3227.74 g/mol, XLogP of 12.19, 34 rotatable bonds, 13 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 159821235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159821235 — identifiers, structure, computed properties (public domain)
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