(19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile

C82H79N34O13S4+ — CID 159387582

About (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile (PubChem CID 159387582) has the molecular formula C82H79N34O13S4+ and a molecular weight of 1877.03 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
• PubChem CID: 159387582
• Molecular Formula: C82H79N34O13S4+
• Molecular Weight: 1877.03 g/mol
• Exact Mass: 1875.54
• IUPAC Name: (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)NS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)NS(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)C1=C(C#N)C(C)N=[N+]1S(=O)(=O)n1ccnc1-2
• InChI: InChI=1S/C21H22N8O3S.C21H19N8O3S.C20H19N9O4S.C20H19N9O3S/c1-12-4-5-17-14(8-12)13(2)32-21-20(23)24-10-15(25-21)19-16(26-27(3)18(19)9-22)11-28-6-7-33(30,31)29(17)28;1-11-4-5-14-15(8-11)13(3)32-21-19(23)25-10-17(26-21)18-16(9-22)12(2)27-29(18)33(30,31)28-7-6-24-20(14)28;1-10-4-5-15-12(6-10)11(2)33-19-18(22)23-8-13(24-19)17-14(25-27(3)16(17)7-21)9-28-20(30)26-34(31,32)29(15)28;1-10-4-5-15-12(6-10)11(2)32-19-18(22)23-8-13(24-19)17-14(25-27(3)16(17)7-21)9-28-20(30)26-33(31)29(15)28/h4-5,8,10,13H,6-7,11H2,1-3H3,(H2,23,24);4-8,10,12-13H,1-3H3,(H2,23,25);4-6,8,11H,9H2,1-3H3,(H2,22,23)(H,26,30);4-6,8,11H,9H2,1-3H3,(H2,22,23)(H,26,30)/q;+1;;/t13-;12?,13-;11-;11-,33?/m1111/s1
• InChIKey: FSUPFFOQMHERKF-ZTEZZEDKSA-N
• XLogP: 7.14
• TPSA: 623.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1877.03
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?

The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile (CID 159387582) is (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile.

What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?

The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)NS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1C(=O)NS(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCS(=O)(=O)N21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)C1=C(C#N)C(C)N=[N+]1S(=O)(=O)n1ccnc1-2.

What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?

The InChIKey is FSUPFFOQMHERKF-ZTEZZEDKSA-N. The full InChI is InChI=1S/C21H22N8O3S.C21H19N8O3S.C20H19N9O4S.C20H19N9O3S/c1-12-4-5-17-14(8-12)13(2)32-21-20(23)24-10-15(25-21)19-16(26-27(3)18(19)9-22)11-28-6-7-33(30,31)29(17)28;1-11-4-5-14-15(8-11)13(3)32-21-19(23)25-10-17(26-21)18-16(9-22)12(2)27-29(18)33(30,31)28-7-6-24-20(14)28;1-10-4-5-15-12(6-10)11(2)33-19-18(22)23-8-13(24-19)17-14(25-27(3)16(17)7-21)9-28-20(30)26-34(31,32)29(15)28;1-10-4-5-15-12(6-10)11(2)32-19-18(22)23-8-13(24-19)17-14(25-27(3)16(17)7-21)9-28-20(30)26-33(31)29(15)28/h4-5,8,10,13H,6-7,11H2,1-3H3,(H2,23,24);4-8,10,12-13H,1-3H3,(H2,23,25);4-6,8,11H,9H2,1-3H3,(H2,22,23)(H,26,30);4-6,8,11H,9H2,1-3H3,(H2,22,23)(H,26,30)/q;+1;;/t13-;12?,13-;11-;11-,33?/m1111/s1.

What are the key properties of (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile?

(19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile has a molecular weight of 1877.03 g/mol, XLogP of 7.14, 0 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-22-amino-4,16,19-trimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-11,11-dioxo-20-oxa-11λ6-thia-4,5,8,12,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,7-dioxo-20-oxa-7λ6-thia-5,8,11,23,25-pentaza-6-azoniapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,9,11,13(18),14,16,21(25),22-decaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-9,11,11-trioxo-20-oxa-11λ6-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile is sourced from PubChem (CID 159387582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).