(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile

C87H87N29O11S4 — CID 158699203

IUPAC(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2=NNS1(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CC(=O)N=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CCN=S21=O
InChIInChI=1S/C22H21N7O3S.C22H23N7O3S.C22H23N7O2S.C21H20N8O3S/c1-11-4-5-18-14(6-11)12(2)32-22-21(24)25-10-16(26-22)20-15(27-29(3)17(20)9-23)7-13-8-19(30)28-33(13,18)31;1-12-4-5-18-15(8-12)13(2)32-22-21(24)25-11-17(26-22)20-16(27-28(3)19(20)10-23)9-14-6-7-33(30,31)29(14)18;1-12-4-5-19-15(8-12)13(2)31-22-21(24)25-11-17(27-22)20-16(28-29(3)18(20)10-23)9-14-6-7-26-32(14,19)30;1-10-4-5-12-13(6-10)11(2)32-21-20(23)24-9-15(25-21)18-14(27-29(3)16(18)8-22)7-17-19(12)26-28-33(17,30)31/h4-6,10,12-13H,7-8H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-6,9,11,17,28H,7H2,1-3H3,(H2,23,24)/t12-,13-,33?;13-,14?;13-,14+,32?;11-,17?/m1111/s1
InChIKeyIHHZQIKDUBNROQ-CNOOCWHUSA-N
MW1843.11 g/mol
LogP8.98
Rot. Bonds

About (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile (PubChem CID 158699203) has the molecular formula C87H87N29O11S4 and a molecular weight of 1843.11 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
PubChem CID158699203
Molecular FormulaC87H87N29O11S4
Molecular Weight1843.11 g/mol
Exact Mass1841.60
IUPAC Name(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2=NNS1(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CC(=O)N=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CCN=S21=O
InChIInChI=1S/C22H21N7O3S.C22H23N7O3S.C22H23N7O2S.C21H20N8O3S/c1-11-4-5-18-14(6-11)12(2)32-22-21(24)25-10-16(26-22)20-15(27-29(3)17(20)9-23)7-13-8-19(30)28-33(13,18)31;1-12-4-5-18-15(8-12)13(2)32-22-21(24)25-11-17(26-22)20-16(27-28(3)19(20)10-23)9-14-6-7-33(30,31)29(14)18;1-12-4-5-19-15(8-12)13(2)31-22-21(24)25-11-17(27-22)20-16(28-29(3)18(20)10-23)9-14-6-7-26-32(14,19)30;1-10-4-5-12-13(6-10)11(2)32-21-20(23)24-9-15(25-21)18-14(27-29(3)16(18)8-22)7-17-19(12)26-28-33(17,30)31/h4-6,10,12-13H,7-8H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-6,9,11,17,28H,7H2,1-3H3,(H2,23,24)/t12-,13-,33?;13-,14?;13-,14+,32?;11-,17?/m1111/s1
InChIKeyIHHZQIKDUBNROQ-CNOOCWHUSA-N
XLogP8.98
TPSA582.40 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.11
LogP ≤ 58.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-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

Related Compounds

CID 157474803
CID 157474803
CID 157485865
CID 157485865
CID 157689576
CID 157689576
(16R)-19-amino-8-(2-hydroxyethyl)-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-9-imino-4,8,13,16-tetramethyl-9-oxo-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;(16R)-19-amino-4,8,13,16-tetramethyl-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-4,9,13,16-tetramethyl-9-oxo-17-oxa-9lambda6-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-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 158028447
(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
(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9lambda6-thia-4,5,10,11,23-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;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12lambda6-thia-4,5,11,23-tetrazapentacyclo[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-11,11-dioxo-20-oxa-11lambda6-thia-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12lambda6-thia-4,5,11,23-tetrazapentacyclo[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-8lambda6-thia-4,5,7,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,7,13(18),14,16,21,23-nonaene-3
CID 158559766
(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9lambda6-thia-4,5,10,11,23-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;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12lambda6-thia-4,5,11,23-tetrazapentacyclo[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-11,11-dioxo-20-oxa-11lambda6-thia-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8lambda6-thia-4,5,7,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,7,13(18),14,16,21,23-nonaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12lambda6-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaen
CID 158789264
CID 159331138
CID 159331138
(19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11lambda4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11lambda6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7lambda6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11lambda6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
CID 159387582
CID 159738322
CID 159738322
CID 160410808
CID 160410808
CID 160747090
CID 160747090

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile (CID 158699203) is (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2=NNS1(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1CCS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CC(=O)N=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C[C@@H]1CCN=S21=O.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The InChIKey is IHHZQIKDUBNROQ-CNOOCWHUSA-N. The full InChI is InChI=1S/C22H21N7O3S.C22H23N7O3S.C22H23N7O2S.C21H20N8O3S/c1-11-4-5-18-14(6-11)12(2)32-22-21(24)25-10-16(26-22)20-15(27-29(3)17(20)9-23)7-13-8-19(30)28-33(13,18)31;1-12-4-5-18-15(8-12)13(2)32-22-21(24)25-11-17(26-22)20-16(27-28(3)19(20)10-23)9-14-6-7-33(30,31)29(14)18;1-12-4-5-19-15(8-12)13(2)31-22-21(24)25-11-17(27-22)20-16(28-29(3)18(20)10-23)9-14-6-7-26-32(14,19)30;1-10-4-5-12-13(6-10)11(2)32-21-20(23)24-9-15(25-21)18-14(27-29(3)16(18)8-22)7-17-19(12)26-28-33(17,30)31/h4-6,10,12-13H,7-8H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-5,8,11,13-14H,6-7,9H2,1-3H3,(H2,24,25);4-6,9,11,17,28H,7H2,1-3H3,(H2,23,24)/t12-,13-,33?;13-,14?;13-,14+,32?;11-,17?/m1111/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile has a molecular weight of 1843.11 g/mol, XLogP of 8.98, 0 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,16,19-trimethyl-9,9-dioxo-20-oxa-9λ6-thia-4,5,10,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(8R,19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,12,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(8S,19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,11,23,25-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile is sourced from PubChem (CID 158699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).