(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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

C119H126N44O14S6 — CID 159738322

IUPAC(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2N1.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C21H23N7O3S.C20H22N8O2S.2C20H21N7O2S.C19H20N8O2S.C19H19N7O3S/c1-12-4-5-15-14(8-12)13(2)31-21-20(23)24-10-16(25-21)19-17(26-28(3)18(19)9-22)11-32(30,27-15)7-6-29;1-11-5-6-17-13(7-11)12(2)30-20-19(22)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)16(18)8-21;1-11-5-6-17-13(7-11)12(2)29-20-19(22)23-9-14(25-20)18-15(10-24-30(17,4)28)26-27(3)16(18)8-21;1-11-5-6-14-13(7-11)12(2)29-20-19(22)23-9-15(24-20)18-16(10-30(4,28)26-14)25-27(3)17(18)8-21;1-10-4-5-13-12(6-10)11(2)29-19-18(21)23-8-14(24-19)17-15(9-30(22,28)26-13)25-27(3)16(17)7-20;1-10-4-5-13-12(6-10)11(2)29-19-18(21)22-8-14(23-19)17-15(9-30(27,28)25-13)24-26(3)16(17)7-20/h4-5,8,10,13,29H,6-7,11H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23);4-6,8,11H,9H2,1-3H3,(H2,21,23)(H2,22,26,28);4-6,8,11,25H,9H2,1-3H3,(H2,21,22)/t13-,32?;12-,31?;2*12-,30?;11-,30?;11-/m111111/s1
InChIKeyNCCUTFGKJXVKOC-TULGILQNSA-N
MW2589.01 g/mol
LogP15.40
Rot. Bonds2

About (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 (PubChem CID 159738322) has the molecular formula C119H126N44O14S6 and a molecular weight of 2589.01 g/mol. Its IUPAC name is (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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.

Molecular Properties

Compound Name(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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
PubChem CID159738322
Molecular FormulaC119H126N44O14S6
Molecular Weight2589.01 g/mol
Exact Mass2586.88
IUPAC Name(16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2N1.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C21H23N7O3S.C20H22N8O2S.2C20H21N7O2S.C19H20N8O2S.C19H19N7O3S/c1-12-4-5-15-14(8-12)13(2)31-21-20(23)24-10-16(25-21)19-17(26-28(3)18(19)9-22)11-32(30,27-15)7-6-29;1-11-5-6-17-13(7-11)12(2)30-20-19(22)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)16(18)8-21;1-11-5-6-17-13(7-11)12(2)29-20-19(22)23-9-14(25-20)18-15(10-24-30(17,4)28)26-27(3)16(18)8-21;1-11-5-6-14-13(7-11)12(2)29-20-19(22)23-9-15(24-20)18-16(10-30(4,28)26-14)25-27(3)17(18)8-21;1-10-4-5-13-12(6-10)11(2)29-19-18(21)23-8-14(24-19)17-15(9-30(22,28)26-13)25-27(3)16(17)7-20;1-10-4-5-13-12(6-10)11(2)29-19-18(21)22-8-14(23-19)17-15(9-30(27,28)25-13)24-26(3)16(17)7-20/h4-5,8,10,13,29H,6-7,11H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23);4-6,8,11H,9H2,1-3H3,(H2,21,23)(H2,22,26,28);4-6,8,11,25H,9H2,1-3H3,(H2,21,22)/t13-,32?;12-,31?;2*12-,30?;11-,30?;11-/m111111/s1
InChIKeyNCCUTFGKJXVKOC-TULGILQNSA-N
XLogP15.40
TPSA867.64 Ų
H-Bond Donors11
H-Bond Acceptors55
Rotatable Bonds2
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.01
LogP ≤ 515.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1055

Analyze (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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?
The IUPAC name of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 (CID 159738322) is (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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.
What is the SMILES notation for (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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?
The canonical SMILES for (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN=S2(C)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(CCO)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(C)(=O)=N2.[H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2N1.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(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-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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?
The InChIKey is NCCUTFGKJXVKOC-TULGILQNSA-N. The full InChI is InChI=1S/C21H23N7O3S.C20H22N8O2S.2C20H21N7O2S.C19H20N8O2S.C19H19N7O3S/c1-12-4-5-15-14(8-12)13(2)31-21-20(23)24-10-16(25-21)19-17(26-28(3)18(19)9-22)11-32(30,27-15)7-6-29;1-11-5-6-17-13(7-11)12(2)30-20-19(22)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)16(18)8-21;1-11-5-6-17-13(7-11)12(2)29-20-19(22)23-9-14(25-20)18-15(10-24-30(17,4)28)26-27(3)16(18)8-21;1-11-5-6-14-13(7-11)12(2)29-20-19(22)23-9-15(24-20)18-16(10-30(4,28)26-14)25-27(3)17(18)8-21;1-10-4-5-13-12(6-10)11(2)29-19-18(21)23-8-14(24-19)17-15(9-30(22,28)26-13)25-27(3)16(17)7-20;1-10-4-5-13-12(6-10)11(2)29-19-18(21)22-8-14(23-19)17-15(9-30(27,28)25-13)24-26(3)16(17)7-20/h4-5,8,10,13,29H,6-7,11H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);2*5-7,9,12H,10H2,1-4H3,(H2,22,23);4-6,8,11H,9H2,1-3H3,(H2,21,23)(H2,22,26,28);4-6,8,11,25H,9H2,1-3H3,(H2,21,22)/t13-,32?;12-,31?;2*12-,30?;11-,30?;11-/m111111/s1.
What are the key properties of (16R)-19-amino-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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-8-(2-hydroxyethyl)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 has a molecular weight of 2589.01 g/mol, XLogP of 15.40, 2 rotatable bonds, 11 hydrogen bond donors, and 55 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-4,5,9,20,22-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-9-imino-4,8,13,16-tetramethyl-9-oxo-17-oxa-9λ6-thia-4,5,8,20,22-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-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-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-8λ6-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-9λ6-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-8λ6-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 is sourced from PubChem (CID 159738322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).