(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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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

C108H103N37O12S5 — CID 157474803

IUPAC(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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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
SMILESCc1ccc2c(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)CN1CCN=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21
InChIInChI=1S/C22H21N7O3S.C22H19N7O3S.C22H23N7O2S.2C21H20N8O2S/c1-12-4-5-19-15(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;1-13-4-5-20-16(8-13)14(2)31-19-9-15(11-25-22(19)24)21-17(27-28(3)18(21)10-23)12-29-7-6-26-32(20,29)30;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/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25);4-9,11,14H,1-3H3,(H2,24,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,24,25);2*4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,33?;14-;14-,32?;2*13-,32?/m11111/s1
InChIKeyBVLUFUZXFDESNR-CFHBMCBJSA-N
MW2271.59 g/mol
LogP14.35
Rot. Bonds

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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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-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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 (PubChem CID 157474803) has the molecular formula C108H103N37O12S5 and a molecular weight of 2271.59 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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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.

Molecular Properties

Compound Name(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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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
PubChem CID157474803
Molecular FormulaC108H103N37O12S5
Molecular Weight2271.59 g/mol
Exact Mass2269.72
IUPAC Name(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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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
SMILESCc1ccc2c(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)CN1CCN=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21
InChIInChI=1S/C22H21N7O3S.C22H19N7O3S.C22H23N7O2S.2C21H20N8O2S/c1-12-4-5-19-15(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;1-13-4-5-20-16(8-13)14(2)31-19-9-15(11-25-22(19)24)21-17(27-28(3)18(21)10-23)12-29-7-6-26-32(20,29)30;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/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25);4-9,11,14H,1-3H3,(H2,24,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,24,25);2*4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,33?;14-;14-,32?;2*13-,32?/m11111/s1
InChIKeyBVLUFUZXFDESNR-CFHBMCBJSA-N
XLogP14.35
TPSA673.18 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.59
LogP ≤ 514.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Analyze (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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 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 (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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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?
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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 (CID 157474803) 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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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.
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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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?
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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 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)CN1CCN=S21=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21.
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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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?
The InChIKey is BVLUFUZXFDESNR-CFHBMCBJSA-N. The full InChI is InChI=1S/C22H21N7O3S.C22H19N7O3S.C22H23N7O2S.2C21H20N8O2S/c1-12-4-5-19-15(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;1-13-4-5-20-16(8-13)14(2)31-19-9-15(11-25-22(19)24)21-17(27-28(3)18(21)10-23)12-29-7-6-26-32(20,29)30;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/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25);4-9,11,14H,1-3H3,(H2,24,26);4-5,8-9,11,14H,6-7,12H2,1-3H3,(H2,24,25);2*4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,33?;14-;14-,32?;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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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-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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 has a molecular weight of 2271.59 g/mol, XLogP of 14.35, 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;(19R)-22-amino-4,16,19-trimethyl-12-oxo-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 is sourced from PubChem (CID 157474803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).