(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane

C117H106N40O9 — CID 158433993

IUPAC(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane
SMILESC.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nccc1=O
InChIInChI=1S/C24H22N8O2.C24H21N7O2.C23H20N8O2.C23H20N8O.C22H19N9O2.CH4/c1-12-5-6-15-16(7-12)13(2)34-23-22(26)27-10-18(28-23)20-17(30-32(4)19(20)9-25)8-14-11-31(3)24(33)29-21(14)15;1-13-7-8-19-16(9-13)14(2)33-24-23(26)27-12-18(28-24)22-17(29-30(3)20(22)11-25)10-15-5-4-6-21(32)31(15)19;1-12-4-5-14-15(8-12)13(2)33-23-21(25)27-10-16(28-23)20-17(29-30(3)18(20)9-24)11-31-19(32)6-7-26-22(14)31;1-13-7-8-17-15(10-13)14(2)32-23-21(25)26-12-16(27-23)20-18(11-24)30(3)29-22(20)28-19-6-4-5-9-31(17)19;1-11-4-5-16-13(6-11)12(2)33-21-20(24)25-9-15(28-21)19-14(29-30(3)17(19)8-23)7-18-26-10-27-22(32)31(16)18;/h5-7,10-11,13H,8H2,1-4H3,(H2,26,27);4-9,12,14H,10H2,1-3H3,(H2,26,27);4-8,10,13H,11H2,1-3H3,(H2,25,27);4-10,12,14H,1-3H3,(H2,25,26);4-6,9-10,12H,7H2,1-3H3,(H2,24,25);1H4/b;;;28-19-;;/t13-;14-;13-;14-;12-;/m11111./s1
InChIKeyHBZQFOYXPJNHML-ZSSCECGASA-N
MW2216.41 g/mol
LogP13.62
Rot. Bonds

About (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane

(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane (PubChem CID 158433993) has the molecular formula C117H106N40O9 and a molecular weight of 2216.41 g/mol. Its IUPAC name is (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane.

Molecular Properties

Compound Name(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane
PubChem CID158433993
Molecular FormulaC117H106N40O9
Molecular Weight2216.41 g/mol
Exact Mass2214.91
IUPAC Name(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane
SMILESC.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nccc1=O
InChIInChI=1S/C24H22N8O2.C24H21N7O2.C23H20N8O2.C23H20N8O.C22H19N9O2.CH4/c1-12-5-6-15-16(7-12)13(2)34-23-22(26)27-10-18(28-23)20-17(30-32(4)19(20)9-25)8-14-11-31(3)24(33)29-21(14)15;1-13-7-8-19-16(9-13)14(2)33-24-23(26)27-12-18(28-24)22-17(29-30(3)20(22)11-25)10-15-5-4-6-21(32)31(15)19;1-12-4-5-14-15(8-12)13(2)33-23-21(25)27-10-16(28-23)20-17(29-30(3)18(20)9-24)11-31-19(32)6-7-26-22(14)31;1-13-7-8-17-15(10-13)14(2)32-23-21(25)26-12-16(27-23)20-18(11-24)30(3)29-22(20)28-19-6-4-5-9-31(17)19;1-11-4-5-16-13(6-11)12(2)33-21-20(24)25-9-15(28-21)19-14(29-30(3)17(19)8-23)7-18-26-10-27-22(32)31(16)18;/h5-7,10-11,13H,8H2,1-4H3,(H2,26,27);4-9,12,14H,10H2,1-3H3,(H2,26,27);4-8,10,13H,11H2,1-3H3,(H2,25,27);4-10,12,14H,1-3H3,(H2,25,26);4-6,9-10,12H,7H2,1-3H3,(H2,24,25);1H4/b;;;28-19-;;/t13-;14-;13-;14-;12-;/m11111./s1
InChIKeyHBZQFOYXPJNHML-ZSSCECGASA-N
XLogP13.62
TPSA668.36 Ų
H-Bond Donors5
H-Bond Acceptors49
Rotatable Bonds
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.41
LogP ≤ 513.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1049

Analyze (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane 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

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane?
The IUPAC name of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane (CID 158433993) is (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane.
What is the SMILES notation for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane?
The canonical SMILES for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane is C.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nccc1=O.
What is the InChIKey of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane?
The InChIKey is HBZQFOYXPJNHML-ZSSCECGASA-N. The full InChI is InChI=1S/C24H22N8O2.C24H21N7O2.C23H20N8O2.C23H20N8O.C22H19N9O2.CH4/c1-12-5-6-15-16(7-12)13(2)34-23-22(26)27-10-18(28-23)20-17(30-32(4)19(20)9-25)8-14-11-31(3)24(33)29-21(14)15;1-13-7-8-19-16(9-13)14(2)33-24-23(26)27-12-18(28-24)22-17(29-30(3)20(22)11-25)10-15-5-4-6-21(32)31(15)19;1-12-4-5-14-15(8-12)13(2)33-23-21(25)27-10-16(28-23)20-17(29-30(3)18(20)9-24)11-31-19(32)6-7-26-22(14)31;1-13-7-8-17-15(10-13)14(2)32-23-21(25)26-12-16(27-23)20-18(11-24)30(3)29-22(20)28-19-6-4-5-9-31(17)19;1-11-4-5-16-13(6-11)12(2)33-21-20(24)25-9-15(28-21)19-14(29-30(3)17(19)8-23)7-18-26-10-27-22(32)31(16)18;/h5-7,10-11,13H,8H2,1-4H3,(H2,26,27);4-9,12,14H,10H2,1-3H3,(H2,26,27);4-8,10,13H,11H2,1-3H3,(H2,25,27);4-10,12,14H,1-3H3,(H2,25,26);4-6,9-10,12H,7H2,1-3H3,(H2,24,25);1H4/b;;;28-19-;;/t13-;14-;13-;14-;12-;/m11111./s1.
What are the key properties of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane?
(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane has a molecular weight of 2216.41 g/mol, XLogP of 13.62, 0 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane is sourced from PubChem (CID 158433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).