(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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

C155H181N17O21S4 — CID 161030055

IUPAC(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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
SMILESC=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3.COCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1cc(OC)ccc1-3.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(C)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cccc4cccnc34)cc21
InChIInChI=1S/C43H45N5O5S.C38H46N4O5S.C37H46N4O6S.C37H44N4O5S/c1-46-23-29-14-15-30(24-46)48(29)42(50)43-22-35(43)34-21-31(53-2)16-18-32(34)40-38(26-8-4-3-5-9-26)33-17-13-28(20-36(33)47(40)25-43)41(49)45-54(51,52)37-12-6-10-27-11-7-19-44-39(27)37;1-37(15-16-37)48(45,46)39-35(43)24-9-13-29-32(17-24)41-22-38(36(44)42-25-10-11-26(42)21-40(2)20-25)19-31(38)30-18-27(47-3)12-14-28(30)34(41)33(29)23-7-5-4-6-8-23;1-39-20-25-10-11-26(21-39)41(25)36(43)37-19-31(37)30-18-27(47-3)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)40(34)22-37)35(42)38-48(44,45)16-15-46-2;1-22(2)47(44,45)38-35(42)24-10-14-29-32(16-24)40-21-37(36(43)41-25-11-12-26(41)20-39(3)19-25)18-31(37)30-17-27(46-4)13-15-28(30)34(40)33(29)23-8-6-5-7-9-23/h6-7,10-13,16-21,26,29-30,35H,3-5,8-9,14-15,22-25H2,1-2H3,(H,45,49);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,39,43);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,38,42);10,13-17,23,25-26,31H,1,5-9,11-12,18-21H2,2-4H3,(H,38,42)/t;;25?,26?,31-,37-;/m..0./s1
InChIKeyTZMJRDXSYVXIQD-ZQZCBLOPSA-N
MW2746.52 g/mol
LogP23.21
Rot. Bonds26

About (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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

(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 (PubChem CID 161030055) has the molecular formula C155H181N17O21S4 and a molecular weight of 2746.52 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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.

Molecular Properties

Compound Name(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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
PubChem CID161030055
Molecular FormulaC155H181N17O21S4
Molecular Weight2746.52 g/mol
Exact Mass2744.25
IUPAC Name(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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
SMILESC=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3.COCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1cc(OC)ccc1-3.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(C)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cccc4cccnc34)cc21
InChIInChI=1S/C43H45N5O5S.C38H46N4O5S.C37H46N4O6S.C37H44N4O5S/c1-46-23-29-14-15-30(24-46)48(29)42(50)43-22-35(43)34-21-31(53-2)16-18-32(34)40-38(26-8-4-3-5-9-26)33-17-13-28(20-36(33)47(40)25-43)41(49)45-54(51,52)37-12-6-10-27-11-7-19-44-39(27)37;1-37(15-16-37)48(45,46)39-35(43)24-9-13-29-32(17-24)41-22-38(36(44)42-25-10-11-26(42)21-40(2)20-25)19-31(38)30-18-27(47-3)12-14-28(30)34(41)33(29)23-7-5-4-6-8-23;1-39-20-25-10-11-26(21-39)41(25)36(43)37-19-31(37)30-18-27(47-3)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)40(34)22-37)35(42)38-48(44,45)16-15-46-2;1-22(2)47(44,45)38-35(42)24-10-14-29-32(16-24)40-21-37(36(43)41-25-11-12-26(41)20-39(3)19-25)18-31(37)30-17-27(46-4)13-15-28(30)34(40)33(29)23-8-6-5-7-9-23/h6-7,10-13,16-21,26,29-30,35H,3-5,8-9,14-15,22-25H2,1-2H3,(H,45,49);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,39,43);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,38,42);10,13-17,23,25-26,31H,1,5-9,11-12,18-21H2,2-4H3,(H,38,42)/t;;25?,26?,31-,37-;/m..0./s1
InChIKeyTZMJRDXSYVXIQD-ZQZCBLOPSA-N
XLogP23.21
TPSA425.92 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002746.52
LogP ≤ 523.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 with MolForge

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Related Compounds

19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide
CID 163864886
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-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
CID 59837564
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-piperidin-1-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
CID 25151194
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-propan-2-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
CID 25018831
N-(azetidin-1-ylsulfonyl)-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-carboxamide
CID 42641492
(8S,10R)-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-pentan-3-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
CID 59743038
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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
CID 70938286
ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
CID 59452553
19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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
CID 118327363
19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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
CID 25142344
19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-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
CID 71065029
(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-carbonyl)-N-(dimethylsulfamoyl)-5-methoxy-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
CID 126513472

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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?
The IUPAC name of (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 (CID 161030055) is (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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.
What is the SMILES notation for (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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?
The canonical SMILES for (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 is C=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3.COCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1cc(OC)ccc1-3.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(C)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cccc4cccnc34)cc21.
What is the InChIKey of (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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?
The InChIKey is TZMJRDXSYVXIQD-ZQZCBLOPSA-N. The full InChI is InChI=1S/C43H45N5O5S.C38H46N4O5S.C37H46N4O6S.C37H44N4O5S/c1-46-23-29-14-15-30(24-46)48(29)42(50)43-22-35(43)34-21-31(53-2)16-18-32(34)40-38(26-8-4-3-5-9-26)33-17-13-28(20-36(33)47(40)25-43)41(49)45-54(51,52)37-12-6-10-27-11-7-19-44-39(27)37;1-37(15-16-37)48(45,46)39-35(43)24-9-13-29-32(17-24)41-22-38(36(44)42-25-10-11-26(42)21-40(2)20-25)19-31(38)30-18-27(47-3)12-14-28(30)34(41)33(29)23-7-5-4-6-8-23;1-39-20-25-10-11-26(21-39)41(25)36(43)37-19-31(37)30-18-27(47-3)12-14-28(30)34-33(23-7-5-4-6-8-23)29-13-9-24(17-32(29)40(34)22-37)35(42)38-48(44,45)16-15-46-2;1-22(2)47(44,45)38-35(42)24-10-14-29-32(16-24)40-21-37(36(43)41-25-11-12-26(41)20-39(3)19-25)18-31(37)30-17-27(46-4)13-15-28(30)34(40)33(29)23-8-6-5-7-9-23/h6-7,10-13,16-21,26,29-30,35H,3-5,8-9,14-15,22-25H2,1-2H3,(H,45,49);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,39,43);9,12-14,17-18,23,25-26,31H,4-8,10-11,15-16,19-22H2,1-3H3,(H,38,42);10,13-17,23,25-26,31H,1,5-9,11-12,18-21H2,2-4H3,(H,38,42)/t;;25?,26?,31-,37-;/m..0./s1.
What are the key properties of (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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?
(8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 has a molecular weight of 2746.52 g/mol, XLogP of 23.21, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-19-cyclohexyl-5-methoxy-N-(2-methoxyethylsulfonyl)-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-N-(1-methylcyclopropyl)sulfonyl-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-prop-1-en-2-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;19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-quinolin-8-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 is sourced from PubChem (CID 161030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).