About (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile (PubChem CID 159258874) has the molecular formula C111H102N36O12S4
and a molecular weight of 2260.54 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile.
Frequently Asked Questions
What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile (CID 159258874) is (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)c(C)nn1S(=O)(=O)n1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C=NN=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CC(=O)N=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
The InChIKey is KWGDBLJMPFCWKQ-LHEBEVHNSA-N. The full InChI is InChI=1S/C25H22N6O2.C22H21N7O3S.C22H19N7O3S.2C21H20N8O2S/c1-14-7-8-20-18(9-14)15(2)33-22-10-16(13-28-25(22)27)24-19(29-30(3)21(24)12-26)11-17-5-4-6-23(32)31(17)20;1-12-4-5-19-15(6-12)13(2)32-18-7-14(9-25-22(18)24)21-16(26-28(3)17(21)8-23)10-29-11-20(30)27-33(19,29)31;1-12-4-5-16-17(8-12)14(3)32-19-9-15(11-26-21(19)24)20-18(10-23)13(2)27-29(20)33(30,31)28-7-6-25-22(16)28;1-12-4-5-19-15(6-12)13(2)31-18-7-14(9-24-21(18)23)20-16(26-28(3)17(20)8-22)10-29-11-25-27-32(19,29)30;1-12-4-5-17-15(6-12)13(2)31-19-7-14(9-24-21(19)23)20-16(26-28(3)18(20)8-22)10-32(30)27-25-11-29(17)32/h4-10,13,15H,11H2,1-3H3,(H2,27,28);4-7,9,13H,10-11H2,1-3H3,(H2,24,25);4-9,11,14H,1-3H3,(H2,24,26);2*4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t15-;13-,33?;14-;2*13-,32?/m11111/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile has a molecular weight of 2260.54 g/mol, XLogP of 14.84, 0 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,6,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile is sourced from PubChem (CID 159258874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).