(19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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

C121H118N36O11 — CID 158445910

IUPAC(19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(C)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(CO)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2cn(C)c1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nn(C)c1=O
InChIInChI=1S/C25H25N7O3.C25H25N7O2.2C24H23N7O2.C23H22N8O2/c1-13-5-6-18-16(7-13)14(2)35-20-8-15(11-28-23(20)27)22-17(30-31(4)19(22)10-26)9-21-29-24(34)25(3,12-33)32(18)21;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)10-21-29-24(33)25(3,4)32(18)21;1-13-5-6-19-17(7-13)14(2)33-21-8-15(11-27-23(21)26)22-18(28-30(4)20(22)10-25)9-16-12-29(3)24(32)31(16)19;1-13-5-6-16-17(7-13)14(2)33-21-8-15(10-27-23(21)26)22-18(28-30(4)19(22)9-25)11-31-20(16)12-29(3)24(31)32;1-12-5-6-15-16(7-12)13(2)33-19-8-14(10-26-21(19)25)20-17(27-29(3)18(20)9-24)11-31-22(15)28-30(4)23(31)32/h5-8,11,14,33H,9,12H2,1-4H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,27,28);5-8,11-12,14H,9H2,1-4H3,(H2,26,27);5-8,10,12,14H,11H2,1-4H3,(H2,26,27);5-8,10,13H,11H2,1-4H3,(H2,25,26)/t14-,25?;3*14-;13-/m11111/s1
InChIKeyHDJVBBQZLMZCMY-SSTAZNAQSA-N
MW2252.52 g/mol
LogP13.90
Rot. Bonds1

About (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 (PubChem CID 158445910) has the molecular formula C121H118N36O11 and a molecular weight of 2252.52 g/mol. Its IUPAC name is (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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.

Molecular Properties

Compound Name(19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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
PubChem CID158445910
Molecular FormulaC121H118N36O11
Molecular Weight2252.52 g/mol
Exact Mass2250.98
IUPAC Name(19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(C)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(CO)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2cn(C)c1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nn(C)c1=O
InChIInChI=1S/C25H25N7O3.C25H25N7O2.2C24H23N7O2.C23H22N8O2/c1-13-5-6-18-16(7-13)14(2)35-20-8-15(11-28-23(20)27)22-17(30-31(4)19(22)10-26)9-21-29-24(34)25(3,12-33)32(18)21;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)10-21-29-24(33)25(3,4)32(18)21;1-13-5-6-19-17(7-13)14(2)33-21-8-15(11-27-23(21)26)22-18(28-30(4)20(22)10-25)9-16-12-29(3)24(32)31(16)19;1-13-5-6-16-17(7-13)14(2)33-21-8-15(10-27-23(21)26)22-18(28-30(4)19(22)9-25)11-31-20(16)12-29(3)24(31)32;1-12-5-6-15-16(7-12)13(2)33-19-8-14(10-26-21(19)25)20-17(27-29(3)18(20)9-24)11-31-22(15)28-30(4)23(31)32/h5-8,11,14,33H,9,12H2,1-4H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,27,28);5-8,11-12,14H,9H2,1-4H3,(H2,26,27);5-8,10,12,14H,11H2,1-4H3,(H2,26,27);5-8,10,13H,11H2,1-4H3,(H2,25,26)/t14-,25?;3*14-;13-/m11111/s1
InChIKeyHDJVBBQZLMZCMY-SSTAZNAQSA-N
XLogP13.90
TPSA628.00 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds1
Heavy Atoms168
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002252.52
LogP ≤ 513.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Analyze (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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?
The IUPAC name of (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 (CID 158445910) is (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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.
What is the SMILES notation for (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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?
The canonical SMILES for (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(C)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CC1=NC(=O)C(C)(CO)N12.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cn(C)c(=O)n1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2cn(C)c1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cn1c-2nn(C)c1=O.
What is the InChIKey of (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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?
The InChIKey is HDJVBBQZLMZCMY-SSTAZNAQSA-N. The full InChI is InChI=1S/C25H25N7O3.C25H25N7O2.2C24H23N7O2.C23H22N8O2/c1-13-5-6-18-16(7-13)14(2)35-20-8-15(11-28-23(20)27)22-17(30-31(4)19(22)10-26)9-21-29-24(34)25(3,12-33)32(18)21;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)10-21-29-24(33)25(3,4)32(18)21;1-13-5-6-19-17(7-13)14(2)33-21-8-15(11-27-23(21)26)22-18(28-30(4)20(22)10-25)9-16-12-29(3)24(32)31(16)19;1-13-5-6-16-17(7-13)14(2)33-21-8-15(10-27-23(21)26)22-18(28-30(4)19(22)9-25)11-31-20(16)12-29(3)24(31)32;1-12-5-6-15-16(7-12)13(2)33-19-8-14(10-26-21(19)25)20-17(27-29(3)18(20)9-24)11-31-22(15)28-30(4)23(31)32/h5-8,11,14,33H,9,12H2,1-4H3,(H2,27,28);6-9,12,14H,10H2,1-5H3,(H2,27,28);5-8,11-12,14H,9H2,1-4H3,(H2,26,27);5-8,10,12,14H,11H2,1-4H3,(H2,26,27);5-8,10,13H,11H2,1-4H3,(H2,25,26)/t14-,25?;3*14-;13-/m11111/s1.
What are the key properties of (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 has a molecular weight of 2252.52 g/mol, XLogP of 13.90, 1 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-11-(hydroxymethyl)-4,11,16,19-tetramethyl-10-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-4,11,11,16,19-pentamethyl-10-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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,11,23-hexazapentacyclo[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-4,10,16,19-tetramethyl-9-oxo-20-oxa-4,5,8,10,23-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-4,10,16,19-tetramethyl-11-oxo-20-oxa-4,5,10,12,23-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 is sourced from PubChem (CID 158445910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).