(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C105H111N31O12S5 — CID 158028447

IUPAC(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C22H24N6O3S.C21H23N7O2S.2C21H22N6O2S.C20H20N6O3S/c1-13-4-5-17-16(8-13)14(2)31-20-9-15(11-25-22(20)24)21-18(26-28(3)19(21)10-23)12-32(30,27-17)7-6-29;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-25-21(18)23)20-16(11-27(3)31(19,24)29)26-28(4)17(20)9-22;1-12-5-6-19-15(7-12)13(2)29-18-8-14(10-24-21(18)23)20-16(11-25-30(19,4)28)26-27(3)17(20)9-22;1-12-5-6-16-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-17(11-30(4,28)26-16)25-27(3)18(20)9-22;1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-23-20(18)22)19-16(10-30(27,28)25-15)24-26(3)17(19)8-21/h4-5,8-9,11,14,29H,6-7,12H2,1-3H3,(H2,24,25);5-8,10,13,24H,11H2,1-4H3,(H2,23,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24);4-7,9,12,25H,10H2,1-3H3,(H2,22,23)/t14-,32?;13-,31?;2*13-,30?;12-/m11111/s1
InChIKeyFGWRHPRECKDKMI-DPSRXCSVSA-N
MW2159.58 g/mol
LogP15.76
Rot. Bonds2

About (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 158028447) has the molecular formula C105H111N31O12S5 and a molecular weight of 2159.58 g/mol. Its IUPAC name is (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID158028447
Molecular FormulaC105H111N31O12S5
Molecular Weight2159.58 g/mol
Exact Mass2157.76
IUPAC Name(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C22H24N6O3S.C21H23N7O2S.2C21H22N6O2S.C20H20N6O3S/c1-13-4-5-17-16(8-13)14(2)31-20-9-15(11-25-22(20)24)21-18(26-28(3)19(21)10-23)12-32(30,27-17)7-6-29;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-25-21(18)23)20-16(11-27(3)31(19,24)29)26-28(4)17(20)9-22;1-12-5-6-19-15(7-12)13(2)29-18-8-14(10-24-21(18)23)20-16(11-25-30(19,4)28)26-27(3)17(20)9-22;1-12-5-6-16-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-17(11-30(4,28)26-16)25-27(3)18(20)9-22;1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-23-20(18)22)19-16(10-30(27,28)25-15)24-26(3)17(19)8-21/h4-5,8-9,11,14,29H,6-7,12H2,1-3H3,(H2,24,25);5-8,10,13,24H,11H2,1-4H3,(H2,23,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24);4-7,9,12,25H,10H2,1-3H3,(H2,22,23)/t14-,32?;13-,31?;2*13-,30?;12-/m11111/s1
InChIKeyFGWRHPRECKDKMI-DPSRXCSVSA-N
XLogP15.76
TPSA647.60 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds2
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002159.58
LogP ≤ 515.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Analyze (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Related Compounds

CID 157078825
CID 157078825
(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 157086193
(7E,16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9lambda6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8lambda6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9lambda6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
CID 157182897
(16R)-19-amino-8-(2-hydroxyethylimino)-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-8-(2-hydroxy-2-methylpropyl)imino-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-4,5,20-triaza-8lambda5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-4,5,20-triaza-9lambda5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 157258255
potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide
CID 157326567
(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9lambda6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9lambda6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
CID 157431487
CID 157474803
CID 157474803
CID 157485865
CID 157485865
CID 157776561
CID 157776561
(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8lambda6-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8lambda6-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8lambda6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 158000504
(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8lambda6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8lambda6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9lambda6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8lambda6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonit
CID 158262456
CID 158343648
CID 158343648

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 158028447) is (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C.
What is the InChIKey of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is FGWRHPRECKDKMI-DPSRXCSVSA-N. The full InChI is InChI=1S/C22H24N6O3S.C21H23N7O2S.2C21H22N6O2S.C20H20N6O3S/c1-13-4-5-17-16(8-13)14(2)31-20-9-15(11-25-22(20)24)21-18(26-28(3)19(21)10-23)12-32(30,27-17)7-6-29;1-12-5-6-19-15(7-12)13(2)30-18-8-14(10-25-21(18)23)20-16(11-27(3)31(19,24)29)26-28(4)17(20)9-22;1-12-5-6-19-15(7-12)13(2)29-18-8-14(10-24-21(18)23)20-16(11-25-30(19,4)28)26-27(3)17(20)9-22;1-12-5-6-16-15(7-12)13(2)29-19-8-14(10-24-21(19)23)20-17(11-30(4,28)26-16)25-27(3)18(20)9-22;1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-23-20(18)22)19-16(10-30(27,28)25-15)24-26(3)17(19)8-21/h4-5,8-9,11,14,29H,6-7,12H2,1-3H3,(H2,24,25);5-8,10,13,24H,11H2,1-4H3,(H2,23,25);2*5-8,10,13H,11H2,1-4H3,(H2,23,24);4-7,9,12,25H,10H2,1-3H3,(H2,22,23)/t14-,32?;13-,31?;2*13-,30?;12-/m11111/s1.
What are the key properties of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 2159.58 g/mol, XLogP of 15.76, 2 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,9,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 158028447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).