tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C154H196N26O40S5 — CID 159542924

IUPACtert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.Cc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1
InChIInChI=1S/C41H53N7O9S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-58-38)30-17-25-16-24(3)11-14-29(25)35(43-30)56-27-18-33-34(49)46-41(37(51)47-59(53,54)28-12-13-28)19-26(41)10-8-7-9-15-55-21-31(36(50)48(33)20-27)45-39(52)57-40(4,5)6;1-37(2,3)55-36(49)40-29-22-53-16-7-5-6-9-24-20-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-19-26(21-44(30)34(29)47)54-33-28-13-10-25(52-4)17-23(28)18-31(41-33)45-15-8-14-39-45;1-37(2,3)55-36(48)41-29-21-52-14-7-5-6-8-23-19-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-18-25(20-44(30)34(29)46)54-32-27-12-9-24(51-4)16-22(27)17-28(40-32)33-39-13-15-53-33;1-36(2,3)53-35(47)38-28-21-51-15-9-7-8-10-23-19-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-18-25(20-43(29)33(28)45)52-32-27-14-11-24(50-6)16-22(27)17-30(39-32)42(4)5/h8,10-11,14,16-17,22-23,26-28,31,33H,7,9,12-13,15,18-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);6,8-10,13-15,17-18,24,26-27,29-30H,5,7,11-12,16,19-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);6,8-9,12-13,15-17,23,25-26,29-30H,5,7,10-11,14,18-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);8,10-11,14,16-17,23,25-26,28-29H,7,9,12-13,15,18-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b10-8-;9-6-;8-6-;10-8-/t26?,27?,31-,33-,41+;24?,26?,29-,30-,38+;23?,25?,29-,30-,38+;23?,25?,28-,29-,37+/m0000/s1
InChIKeyMELCYMNMRVLWEN-QOADKKNPSA-N
MW3211.74 g/mol
LogP12.49
Rot. Bonds33

About tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 159542924) has the molecular formula C154H196N26O40S5 and a molecular weight of 3211.74 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID159542924
Molecular FormulaC154H196N26O40S5
Molecular Weight3211.74 g/mol
Exact Mass3209.27
IUPAC Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.Cc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1
InChIInChI=1S/C41H53N7O9S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-58-38)30-17-25-16-24(3)11-14-29(25)35(43-30)56-27-18-33-34(49)46-41(37(51)47-59(53,54)28-12-13-28)19-26(41)10-8-7-9-15-55-21-31(36(50)48(33)20-27)45-39(52)57-40(4,5)6;1-37(2,3)55-36(49)40-29-22-53-16-7-5-6-9-24-20-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-19-26(21-44(30)34(29)47)54-33-28-13-10-25(52-4)17-23(28)18-31(41-33)45-15-8-14-39-45;1-37(2,3)55-36(48)41-29-21-52-14-7-5-6-8-23-19-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-18-25(20-44(30)34(29)46)54-32-27-12-9-24(51-4)16-22(27)17-28(40-32)33-39-13-15-53-33;1-36(2,3)53-35(47)38-28-21-51-15-9-7-8-10-23-19-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-18-25(20-43(29)33(28)45)52-32-27-14-11-24(50-6)16-22(27)17-30(39-32)42(4)5/h8,10-11,14,16-17,22-23,26-28,31,33H,7,9,12-13,15,18-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);6,8-10,13-15,17-18,24,26-27,29-30H,5,7,11-12,16,19-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);6,8-9,12-13,15-17,23,25-26,29-30H,5,7,10-11,14,18-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);8,10-11,14,16-17,23,25-26,28-29H,7,9,12-13,15,18-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b10-8-;9-6-;8-6-;10-8-/t26?,27?,31-,33-,41+;24?,26?,29-,30-,38+;23?,25?,29-,30-,38+;23?,25?,28-,29-,37+/m0000/s1
InChIKeyMELCYMNMRVLWEN-QOADKKNPSA-N
XLogP12.49
TPSA829.02 Ų
H-Bond Donors13
H-Bond Acceptors51
Rotatable Bonds33
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003211.74
LogP ≤ 512.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11158600
tert-butyl N-[(1S,4R,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798729
tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90908154
tert-butyl N-[(1S,4R,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 58798532
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11216758
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11422891
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798584
tert-butyl N-[(1S,4R,6R,14S,18R)-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]nonadecan-14-yl]carbamate
CID 71217720
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798778
tert-butyl N-[(1S,4R,6S,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90826364
tert-butyl N-[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798721
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 159542924) is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-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,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[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)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.Cc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3csc(NC(C)C)n3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is MELCYMNMRVLWEN-QOADKKNPSA-N. The full InChI is InChI=1S/C41H53N7O9S2.C38H47N7O10S.C38H46N6O11S.C37H50N6O10S/c1-23(2)42-38-44-32(22-58-38)30-17-25-16-24(3)11-14-29(25)35(43-30)56-27-18-33-34(49)46-41(37(51)47-59(53,54)28-12-13-28)19-26(41)10-8-7-9-15-55-21-31(36(50)48(33)20-27)45-39(52)57-40(4,5)6;1-37(2,3)55-36(49)40-29-22-53-16-7-5-6-9-24-20-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-19-26(21-44(30)34(29)47)54-33-28-13-10-25(52-4)17-23(28)18-31(41-33)45-15-8-14-39-45;1-37(2,3)55-36(48)41-29-21-52-14-7-5-6-8-23-19-38(23,35(47)43-56(49,50)26-10-11-26)42-31(45)30-18-25(20-44(30)34(29)46)54-32-27-12-9-24(51-4)16-22(27)17-28(40-32)33-39-13-15-53-33;1-36(2,3)53-35(47)38-28-21-51-15-9-7-8-10-23-19-37(23,34(46)41-54(48,49)26-12-13-26)40-31(44)29-18-25(20-43(29)33(28)45)52-32-27-14-11-24(50-6)16-22(27)17-30(39-32)42(4)5/h8,10-11,14,16-17,22-23,26-28,31,33H,7,9,12-13,15,18-21H2,1-6H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51);6,8-10,13-15,17-18,24,26-27,29-30H,5,7,11-12,16,19-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48);6,8-9,12-13,15-17,23,25-26,29-30H,5,7,10-11,14,18-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47);8,10-11,14,16-17,23,25-26,28-29H,7,9,12-13,15,18-21H2,1-6H3,(H,38,47)(H,40,44)(H,41,46)/b10-8-;9-6-;8-6-;10-8-/t26?,27?,31-,33-,41+;24?,26?,29-,30-,38+;23?,25?,29-,30-,38+;23?,25?,28-,29-,37+/m0000/s1.
What are the key properties of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 3211.74 g/mol, XLogP of 12.49, 33 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 159542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).