(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

C60H62N20O8S2 — CID 158136435

About (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (PubChem CID 158136435) has the molecular formula C60H62N20O8S2 and a molecular weight of 1255.42 g/mol. Its IUPAC name is (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
• PubChem CID: 158136435
• Molecular Formula: C60H62N20O8S2
• Molecular Weight: 1255.42 g/mol
• Exact Mass: 1254.45
• IUPAC Name: (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cc(c(N)nn2)O[C@H](C)c2cc(C)ccc21
• InChI: InChI=1S/C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-11-5-6-18-13(7-11)12(2)30-17-8-14(23-24-20(17)22)19-15(10-26(3)31(18,28)29)25-27(4)16(19)9-21;1-11-4-5-18-13(8-11)12(2)29-17-9-15(24-25-20(17)22)19-14(6-7-30(18,23)28)26-27(3)16(19)10-21;1-11-4-5-16-13(8-11)12(2)29-17-9-14(23-24-19(17)22)18-15(10-21)26(3)25-20(18)28-7-6-27-16/h5-8,12H,10H2,1-4H3,(H2,22,24);4-5,8-9,12,23H,6-7H2,1-3H3,(H2,22,25);4-5,8-9,12H,6-7H2,1-3H3,(H2,22,24)/t12-;12-,30?;12-/m111/s1
• InChIKey: FTKDLMFAHQVWPE-FKAPBTGRSA-N
• XLogP: 7.21
• TPSA: 404.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.42
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (CID 158136435) is (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cc(c(N)nn2)O[C@H](C)c2cc(C)ccc21.

What is the InChIKey of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The InChIKey is FTKDLMFAHQVWPE-FKAPBTGRSA-N. The full InChI is InChI=1S/C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-11-5-6-18-13(7-11)12(2)30-17-8-14(23-24-20(17)22)19-15(10-26(3)31(18,28)29)25-27(4)16(19)9-21;1-11-4-5-18-13(8-11)12(2)29-17-9-15(24-25-20(17)22)19-14(6-7-30(18,23)28)26-27(3)16(19)10-21;1-11-4-5-16-13(8-11)12(2)29-17-9-14(23-24-19(17)22)18-15(10-21)26(3)25-20(18)28-7-6-27-16/h5-8,12H,10H2,1-4H3,(H2,22,24);4-5,8-9,12,23H,6-7H2,1-3H3,(H2,22,25);4-5,8-9,12H,6-7H2,1-3H3,(H2,22,24)/t12-;12-,30?;12-/m111/s1.

What are the key properties of (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

(16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile has a molecular weight of 1255.42 g/mol, XLogP of 7.21, 0 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-9-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,21-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,22-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is sourced from PubChem (CID 158136435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).