19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate

C155H177FN20O22S5 — CID 159560721

IUPAC19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3ncn[nH]3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3sc(C)nc3C)cc21
InChIInChI=1S/C41H45FN4O5S.C39H45N5O5S2.C39H46N4O7S.C36H41N7O5S/c1-44-21-28-13-14-29(22-44)46(28)40(48)41-20-34(41)33-19-30(51-2)15-17-31(33)38-37(25-8-4-3-5-9-25)32-16-12-26(18-36(32)45(38)24-41)39(47)43-52(49,50)23-27-10-6-7-11-35(27)42;1-22-37(50-23(2)40-22)51(47,48)41-36(45)25-10-14-30-33(16-25)43-21-39(38(46)44-26-11-12-27(44)20-42(3)19-26)18-32(39)31-17-28(49-4)13-15-29(31)35(43)34(30)24-8-6-5-7-9-24;1-41-20-25-10-11-26(21-41)43(25)36(45)38-19-31(38)30-18-27(49-2)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)42(34)22-38)35(44)40-51(47,48)39(15-16-39)37(46)50-3;1-41-17-23-9-10-24(18-41)43(23)34(45)36-16-29(36)28-15-25(48-2)11-13-26(28)32-31(21-6-4-3-5-7-21)27-12-8-22(14-30(27)42(32)19-36)33(44)40-49(46,47)35-37-20-38-39-35/h6-7,10-12,15-19,25,28-29,34H,3-5,8-9,13-14,20-24H2,1-2H3,(H,43,47);10,13-17,24,26-27,32H,5-9,11-12,18-21H2,1-4H3,(H,41,45);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,40,44);8,11-15,20-21,23-24,29H,3-7,9-10,16-19H2,1-2H3,(H,40,44)(H,37,38,39)
InChIKeyMGOSVQFAKCPPIW-UHFFFAOYSA-N
MW2851.57 g/mol
LogP22.22
Rot. Bonds26

About 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate

19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate (PubChem CID 159560721) has the molecular formula C155H177FN20O22S5 and a molecular weight of 2851.57 g/mol. Its IUPAC name is 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate
PubChem CID159560721
Molecular FormulaC155H177FN20O22S5
Molecular Weight2851.57 g/mol
Exact Mass2849.19
IUPAC Name19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3ncn[nH]3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3sc(C)nc3C)cc21
InChIInChI=1S/C41H45FN4O5S.C39H45N5O5S2.C39H46N4O7S.C36H41N7O5S/c1-44-21-28-13-14-29(22-44)46(28)40(48)41-20-34(41)33-19-30(51-2)15-17-31(33)38-37(25-8-4-3-5-9-25)32-16-12-26(18-36(32)45(38)24-41)39(47)43-52(49,50)23-27-10-6-7-11-35(27)42;1-22-37(50-23(2)40-22)51(47,48)41-36(45)25-10-14-30-33(16-25)43-21-39(38(46)44-26-11-12-27(44)20-42(3)19-26)18-32(39)31-17-28(49-4)13-15-29(31)35(43)34(30)24-8-6-5-7-9-24;1-41-20-25-10-11-26(21-41)43(25)36(45)38-19-31(38)30-18-27(49-2)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)42(34)22-38)35(44)40-51(47,48)39(15-16-39)37(46)50-3;1-41-17-23-9-10-24(18-41)43(23)34(45)36-16-29(36)28-15-25(48-2)11-13-26(28)32-31(21-6-4-3-5-7-21)27-12-8-22(14-30(27)42(32)19-36)33(44)40-49(46,47)35-37-20-38-39-35/h6-7,10-12,15-19,25,28-29,34H,3-5,8-9,13-14,20-24H2,1-2H3,(H,43,47);10,13-17,24,26-27,32H,5-9,11-12,18-21H2,1-4H3,(H,41,45);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,40,44);8,11-15,20-21,23-24,29H,3-7,9-10,16-19H2,1-2H3,(H,40,44)(H,37,38,39)
InChIKeyMGOSVQFAKCPPIW-UHFFFAOYSA-N
XLogP22.22
TPSA484.56 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002851.57
LogP ≤ 522.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate?
The IUPAC name of 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate (CID 159560721) is 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3F)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3ncn[nH]3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3sc(C)nc3C)cc21.
What is the InChIKey of 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate?
The InChIKey is MGOSVQFAKCPPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN4O5S.C39H45N5O5S2.C39H46N4O7S.C36H41N7O5S/c1-44-21-28-13-14-29(22-44)46(28)40(48)41-20-34(41)33-19-30(51-2)15-17-31(33)38-37(25-8-4-3-5-9-25)32-16-12-26(18-36(32)45(38)24-41)39(47)43-52(49,50)23-27-10-6-7-11-35(27)42;1-22-37(50-23(2)40-22)51(47,48)41-36(45)25-10-14-30-33(16-25)43-21-39(38(46)44-26-11-12-27(44)20-42(3)19-26)18-32(39)31-17-28(49-4)13-15-29(31)35(43)34(30)24-8-6-5-7-9-24;1-41-20-25-10-11-26(21-41)43(25)36(45)38-19-31(38)30-18-27(49-2)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)42(34)22-38)35(44)40-51(47,48)39(15-16-39)37(46)50-3;1-41-17-23-9-10-24(18-41)43(23)34(45)36-16-29(36)28-15-25(48-2)11-13-26(28)32-31(21-6-4-3-5-7-21)27-12-8-22(14-30(27)42(32)19-36)33(44)40-49(46,47)35-37-20-38-39-35/h6-7,10-12,15-19,25,28-29,34H,3-5,8-9,13-14,20-24H2,1-2H3,(H,43,47);10,13-17,24,26-27,32H,5-9,11-12,18-21H2,1-4H3,(H,41,45);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,40,44);8,11-15,20-21,23-24,29H,3-7,9-10,16-19H2,1-2H3,(H,40,44)(H,37,38,39).
What are the key properties of 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate?
19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate has a molecular weight of 2851.57 g/mol, XLogP of 22.22, 26 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-N-[(2-fluorophenyl)methylsulfonyl]-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(1H-1,2,4-triazol-5-ylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;methyl 1-[[19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 159560721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).