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

C117H103N39O9 — CID 158975557

IUPAC(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cn1c-2nccc1=O
InChIInChI=1S/C24H22N8O2.C24H21N7O2.C24H21N7O.C23H20N8O2.C22H19N9O2/c1-12-5-6-15-16(7-12)13(2)34-20-9-17(28-29-23(20)26)21-18(30-32(4)19(21)10-25)8-14-11-31(3)24(33)27-22(14)15;1-13-7-8-19-16(9-13)14(2)33-21-11-17(27-28-24(21)26)23-18(29-30(3)20(23)12-25)10-15-5-4-6-22(32)31(15)19;1-14-7-8-18-17(10-14)15(2)32-20-11-16(13-27-23(20)26)22-19(12-25)30(3)29-24(22)28-21-6-4-5-9-31(18)21;1-12-4-5-14-15(8-12)13(2)33-19-9-16(27-28-22(19)25)21-17(29-30(3)18(21)10-24)11-31-20(32)6-7-26-23(14)31;1-11-4-5-16-13(6-11)12(2)33-18-7-14(27-28-21(18)24)20-15(29-30(3)17(20)9-23)8-19-25-10-26-22(32)31(16)19/h5-7,9,11,13H,8H2,1-4H3,(H2,26,29);4-9,11,14H,10H2,1-3H3,(H2,26,28);4-11,13,15H,1-3H3,(H2,26,27);4-9,13H,11H2,1-3H3,(H2,25,28);4-7,10,12H,8H2,1-3H3,(H2,24,28)/b;;28-21-;;/t13-;14-;15-;13-;12-/m11111/s1
InChIKeyJOIRRFWTJTUDPU-WJWPNFCLSA-N
MW2199.37 g/mol
LogP13.59
Rot. Bonds

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

(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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 (PubChem CID 158975557) has the molecular formula C117H103N39O9 and a molecular weight of 2199.37 g/mol. Its IUPAC name is (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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.

Molecular Properties

Compound Name(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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
PubChem CID158975557
Molecular FormulaC117H103N39O9
Molecular Weight2199.37 g/mol
Exact Mass2197.88
IUPAC Name(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cn1c-2nccc1=O
InChIInChI=1S/C24H22N8O2.C24H21N7O2.C24H21N7O.C23H20N8O2.C22H19N9O2/c1-12-5-6-15-16(7-12)13(2)34-20-9-17(28-29-23(20)26)21-18(30-32(4)19(21)10-25)8-14-11-31(3)24(33)27-22(14)15;1-13-7-8-19-16(9-13)14(2)33-21-11-17(27-28-24(21)26)23-18(29-30(3)20(23)12-25)10-15-5-4-6-22(32)31(15)19;1-14-7-8-18-17(10-14)15(2)32-20-11-16(13-27-23(20)26)22-19(12-25)30(3)29-24(22)28-21-6-4-5-9-31(18)21;1-12-4-5-14-15(8-12)13(2)33-19-9-16(27-28-22(19)25)21-17(29-30(3)18(21)10-24)11-31-20(32)6-7-26-23(14)31;1-11-4-5-16-13(6-11)12(2)33-18-7-14(27-28-21(18)24)20-15(29-30(3)17(20)9-23)8-19-25-10-26-22(32)31(16)19/h5-7,9,11,13H,8H2,1-4H3,(H2,26,29);4-9,11,14H,10H2,1-3H3,(H2,26,28);4-11,13,15H,1-3H3,(H2,26,27);4-9,13H,11H2,1-3H3,(H2,25,28);4-7,10,12H,8H2,1-3H3,(H2,24,28)/b;;28-21-;;/t13-;14-;15-;13-;12-/m11111/s1
InChIKeyJOIRRFWTJTUDPU-WJWPNFCLSA-N
XLogP13.59
TPSA655.47 Ų
H-Bond Donors5
H-Bond Acceptors48
Rotatable Bonds
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.37
LogP ≤ 513.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1048

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

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Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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?
The IUPAC name of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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 (CID 158975557) is (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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.
What is the SMILES notation for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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?
The canonical SMILES for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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 is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/N=C1/C=CC=CN12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cccc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)Cc1ncnc(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-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-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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?
The InChIKey is JOIRRFWTJTUDPU-WJWPNFCLSA-N. The full InChI is InChI=1S/C24H22N8O2.C24H21N7O2.C24H21N7O.C23H20N8O2.C22H19N9O2/c1-12-5-6-15-16(7-12)13(2)34-20-9-17(28-29-23(20)26)21-18(30-32(4)19(21)10-25)8-14-11-31(3)24(33)27-22(14)15;1-13-7-8-19-16(9-13)14(2)33-21-11-17(27-28-24(21)26)23-18(29-30(3)20(23)12-25)10-15-5-4-6-22(32)31(15)19;1-14-7-8-18-17(10-14)15(2)32-20-11-16(13-27-23(20)26)22-19(12-25)30(3)29-24(22)28-21-6-4-5-9-31(18)21;1-12-4-5-14-15(8-12)13(2)33-19-9-16(27-28-22(19)25)21-17(29-30(3)18(21)10-24)11-31-20(32)6-7-26-23(14)31;1-11-4-5-16-13(6-11)12(2)33-18-7-14(27-28-21(18)24)20-15(29-30(3)17(20)9-23)8-19-25-10-26-22(32)31(16)19/h5-7,9,11,13H,8H2,1-4H3,(H2,26,29);4-9,11,14H,10H2,1-3H3,(H2,26,28);4-11,13,15H,1-3H3,(H2,26,27);4-9,13H,11H2,1-3H3,(H2,25,28);4-7,10,12H,8H2,1-3H3,(H2,24,28)/b;;28-21-;;/t13-;14-;15-;13-;12-/m11111/s1.
What are the key properties of (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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?
(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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 has a molecular weight of 2199.37 g/mol, XLogP of 13.59, 0 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,25-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-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,25-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-4,5,8,12,24,25-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-4,5,13,24,25-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 is sourced from PubChem (CID 158975557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).