(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile

C150H149N41O12 — CID 159196166

IUPAC(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=CC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)C=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)N=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C2=NC(=O)C1(C)C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1nn(C)c(=O)n1-2
InChIInChI=1S/2C26H26N6O2.3C25H25N7O2.C23H22N8O2/c1-14-6-7-20-18(8-14)15(2)34-22-9-16(13-29-24(22)28)23-19(30-31(5)21(23)12-27)10-17-11-26(3,4)25(33)32(17)20;1-14-6-7-17-18(8-14)15(2)34-22-9-16(12-29-24(22)28)23-19(30-31(5)21(23)11-27)13-32-20(17)10-26(3,4)25(32)33;1-13-6-7-18-16(8-13)14(2)34-20-9-15(12-28-23(20)27)22-17(30-31(5)19(22)11-26)10-21-29-25(3,4)24(33)32(18)21;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-25(3,4)24(32)33;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-24(33)25(32,3)4;1-12-5-6-17-15(7-12)13(2)33-19-8-14(11-26-22(19)25)21-16(27-29(3)18(21)10-24)9-20-28-30(4)23(32)31(17)20/h6-9,11,13,15H,10H2,1-5H3,(H2,28,29);6-10,12,15H,13H2,1-5H3,(H2,28,29);6-9,12,14H,10H2,1-5H3,(H2,27,28);2*6-9,11,14H,12H2,1-5H3,(H2,27,28);5-8,11,13H,9H2,1-4H3,(H2,25,26)/t2*15-;3*14-;13-/m111111/s1
InChIKeyKORNKXXZVRVBFE-LSEOVIKRSA-N
MW2718.12 g/mol
LogP20.47
Rot. Bonds

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

(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 159196166) has the molecular formula C150H149N41O12 and a molecular weight of 2718.12 g/mol. Its IUPAC name is (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
PubChem CID159196166
Molecular FormulaC150H149N41O12
Molecular Weight2718.12 g/mol
Exact Mass2716.23
IUPAC Name(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=CC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)C=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)N=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C2=NC(=O)C1(C)C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1nn(C)c(=O)n1-2
InChIInChI=1S/2C26H26N6O2.3C25H25N7O2.C23H22N8O2/c1-14-6-7-20-18(8-14)15(2)34-22-9-16(13-29-24(22)28)23-19(30-31(5)21(23)12-27)10-17-11-26(3,4)25(33)32(17)20;1-14-6-7-17-18(8-14)15(2)34-22-9-16(12-29-24(22)28)23-19(30-31(5)21(23)11-27)13-32-20(17)10-26(3,4)25(32)33;1-13-6-7-18-16(8-13)14(2)34-20-9-15(12-28-23(20)27)22-17(30-31(5)19(22)11-26)10-21-29-25(3,4)24(33)32(18)21;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-25(3,4)24(32)33;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-24(33)25(32,3)4;1-12-5-6-17-15(7-12)13(2)33-19-8-14(11-26-22(19)25)21-16(27-29(3)18(21)10-24)9-20-28-30(4)23(32)31(17)20/h6-9,11,13,15H,10H2,1-5H3,(H2,28,29);6-10,12,15H,13H2,1-5H3,(H2,28,29);6-9,12,14H,10H2,1-5H3,(H2,27,28);2*6-9,11,14H,12H2,1-5H3,(H2,27,28);5-8,11,13H,9H2,1-4H3,(H2,25,26)/t2*15-;3*14-;13-/m111111/s1
InChIKeyKORNKXXZVRVBFE-LSEOVIKRSA-N
XLogP20.47
TPSA716.95 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002718.12
LogP ≤ 520.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile (CID 159196166) is (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=CC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(C)(C)C(=O)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)C=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)C(C)(C)N=C21.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1C2=NC(=O)C1(C)C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1nn(C)c(=O)n1-2.
What is the InChIKey of (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
The InChIKey is KORNKXXZVRVBFE-LSEOVIKRSA-N. The full InChI is InChI=1S/2C26H26N6O2.3C25H25N7O2.C23H22N8O2/c1-14-6-7-20-18(8-14)15(2)34-22-9-16(13-29-24(22)28)23-19(30-31(5)21(23)12-27)10-17-11-26(3,4)25(33)32(17)20;1-14-6-7-17-18(8-14)15(2)34-22-9-16(12-29-24(22)28)23-19(30-31(5)21(23)11-27)13-32-20(17)10-26(3,4)25(32)33;1-13-6-7-18-16(8-13)14(2)34-20-9-15(12-28-23(20)27)22-17(30-31(5)19(22)11-26)10-21-29-25(3,4)24(33)32(18)21;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-25(3,4)24(32)33;1-13-6-7-16-17(8-13)14(2)34-20-9-15(11-28-22(20)27)21-18(30-31(5)19(21)10-26)12-32-23(16)29-24(33)25(32,3)4;1-12-5-6-17-15(7-12)13(2)33-19-8-14(11-26-22(19)25)21-16(27-29(3)18(21)10-24)9-20-28-30(4)23(32)31(17)20/h6-9,11,13,15H,10H2,1-5H3,(H2,28,29);6-10,12,15H,13H2,1-5H3,(H2,28,29);6-9,12,14H,10H2,1-5H3,(H2,27,28);2*6-9,11,14H,12H2,1-5H3,(H2,27,28);5-8,11,13H,9H2,1-4H3,(H2,25,26)/t2*15-;3*14-;13-/m111111/s1.
What are the key properties of (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile?
(19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile has a molecular weight of 2718.12 g/mol, XLogP of 20.47, 0 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,9,9,16,19-pentamethyl-10-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,9,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,10,16,19-pentamethyl-9-oxo-20-oxa-4,5,8,23-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-4,10,10,16,19-pentamethyl-11-oxo-20-oxa-4,5,12,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile;(19R)-22-amino-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile is sourced from PubChem (CID 159196166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).