(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C₁₂₉H₁₂₈N₃₀O₁₂S₃ — CID 157086193

About (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 157086193) has the molecular formula C₁₂₉H₁₂₈N₃₀O₁₂S₃ and a molecular weight of 2386.84 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
• PubChem CID: 157086193
• Molecular Formula: C₁₂₉H₁₂₈N₃₀O₁₂S₃
• Molecular Weight: 2386.84 g/mol
• Exact Mass: 2384.95
• IUPAC Name: (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/C=C/C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C=C\2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)C2
• InChI: InChI=1S/C22H23N5O.2C22H21N5O.3C21H21N5O3S/c3*1-13-7-8-15-5-4-6-18-21(19(11-23)27(3)26-18)16-10-20(22(24)25-12-16)28-14(2)17(15)9-13;1-12-4-5-14-10-30(27,28)11-17-20(18(8-22)26(3)25-17)15-7-19(21(23)24-9-15)29-13(2)16(14)6-12;2*1-12-4-5-19-15(8-12)13(2)29-18-9-14(11-24-21(18)23)20-16(6-7-30(19,27)28)25-26(3)17(20)10-22/h7-10,12,14H,4-6H2,1-3H3,(H2,24,25);4,6-10,12,14H,5H2,1-3H3,(H2,24,25);4-5,7-10,12,14H,6H2,1-3H3,(H2,24,25);4-7,9,13H,10-11H2,1-3H3,(H2,23,24);2*4-5,8-9,11,13H,6-7H2,1-3H3,(H2,23,24)/b;6-4+;5-4-;;;/t3*14-;3*13-/m111111/s1
• InChIKey: AECPVWXRZCJDRW-OFLILEDJSA-N
• XLogP: 20.02
• TPSA: 640.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.84
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 157086193) is (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)/C=C/C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C/C=C\2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCC2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)C2.

What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The InChIKey is AECPVWXRZCJDRW-OFLILEDJSA-N. The full InChI is InChI=1S/C22H23N5O.2C22H21N5O.3C21H21N5O3S/c3*1-13-7-8-15-5-4-6-18-21(19(11-23)27(3)26-18)16-10-20(22(24)25-12-16)28-14(2)17(15)9-13;1-12-4-5-14-10-30(27,28)11-17-20(18(8-22)26(3)25-17)15-7-19(21(23)24-9-15)29-13(2)16(14)6-12;2*1-12-4-5-19-15(8-12)13(2)29-18-9-14(11-24-21(18)23)20-16(6-7-30(19,27)28)25-26(3)17(20)10-22/h7-10,12,14H,4-6H2,1-3H3,(H2,24,25);4,6-10,12,14H,5H2,1-3H3,(H2,24,25);4-5,7-10,12,14H,6H2,1-3H3,(H2,24,25);4-7,9,13H,10-11H2,1-3H3,(H2,23,24);2*4-5,8-9,11,13H,6-7H2,1-3H3,(H2,23,24)/b;6-4+;5-4-;;;/t3*14-;3*13-/m111111/s1.

What are the key properties of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 2386.84 g/mol, XLogP of 20.02, 0 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,7,10(15),11,13,18,20-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,8,10(15),11,13,18,20-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 157086193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157086193 — identifiers, structure, computed properties (public domain)

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