N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C132H135N39O13S — CID 161003131

IUPACN-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC(=O)/N=C1/c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C.CON1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2=O
InChIInChI=1S/C24H25N7O2.C22H23N7O2.C22H25N7O.C22H22N6O3.C21H20N6O3.C21H20N6O2S/c1-13-6-7-17-18(8-13)14(2)33-21-9-16(11-27-23(21)26)22-19(29-31(5)20(22)10-25)12-30(4)24(17)28-15(3)32;1-12-6-7-15-16(8-12)13(2)31-18-9-14(11-25-20(18)24)19-17(10-23)27(3)26-21(19)28(4)29(5)22(15)30;1-13-6-7-15-12-27(3)29(5)22-20(18(10-23)28(4)26-22)16-9-19(21(24)25-11-16)30-14(2)17(15)8-13;1-12-5-6-15-16(7-12)13(2)31-19-8-14(10-25-21(19)24)20-17(11-28(30-4)22(15)29)26-27(3)18(20)9-23;2*1-11-5-6-14-15(7-11)12(2)29-17-8-13(10-24-19(17)23)18-16(9-22)26(3)25-20(18)30-27(4)21(14)28/h6-9,11,14H,12H2,1-5H3,(H2,26,27);6-9,11,13H,1-5H3,(H2,24,25);6-9,11,14H,12H2,1-5H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-8,10,12H,1-4H3,(H2,23,24)/b28-24-;;;;;/t14-;13-;14-;13-;2*12-/m111111/s1
InChIKeyTWDMXDYOBYHWLV-DTEYCDHTSA-N
MW2507.86 g/mol
LogP18.27
Rot. Bonds1

About N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 161003131) has the molecular formula C132H135N39O13S and a molecular weight of 2507.86 g/mol. Its IUPAC name is N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound NameN-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID161003131
Molecular FormulaC132H135N39O13S
Molecular Weight2507.86 g/mol
Exact Mass2506.08
IUPAC NameN-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC(=O)/N=C1/c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C.CON1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2=O
InChIInChI=1S/C24H25N7O2.C22H23N7O2.C22H25N7O.C22H22N6O3.C21H20N6O3.C21H20N6O2S/c1-13-6-7-17-18(8-13)14(2)33-21-9-16(11-27-23(21)26)22-19(29-31(5)20(22)10-25)12-30(4)24(17)28-15(3)32;1-12-6-7-15-16(8-12)13(2)31-18-9-14(11-25-20(18)24)19-17(10-23)27(3)26-21(19)28(4)29(5)22(15)30;1-13-6-7-15-12-27(3)29(5)22-20(18(10-23)28(4)26-22)16-9-19(21(24)25-11-16)30-14(2)17(15)8-13;1-12-5-6-15-16(7-12)13(2)31-19-8-14(10-25-21(19)24)20-17(11-28(30-4)22(15)29)26-27(3)18(20)9-23;2*1-11-5-6-14-15(7-11)12(2)29-17-8-13(10-24-19(17)23)18-16(9-22)26(3)25-20(18)30-27(4)21(14)28/h6-9,11,14H,12H2,1-5H3,(H2,26,27);6-9,11,13H,1-5H3,(H2,24,25);6-9,11,14H,12H2,1-5H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-8,10,12H,1-4H3,(H2,23,24)/b28-24-;;;;;/t14-;13-;14-;13-;2*12-/m111111/s1
InChIKeyTWDMXDYOBYHWLV-DTEYCDHTSA-N
XLogP18.27
TPSA680.59 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds1
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002507.86
LogP ≤ 518.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[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 N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 161003131) is N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[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 N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[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 N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is CC(=O)/N=C1/c2ccc(C)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN1C.CON1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)N(C)N(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)ON(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)SN(C)C2=O.
What is the InChIKey of N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is TWDMXDYOBYHWLV-DTEYCDHTSA-N. The full InChI is InChI=1S/C24H25N7O2.C22H23N7O2.C22H25N7O.C22H22N6O3.C21H20N6O3.C21H20N6O2S/c1-13-6-7-17-18(8-13)14(2)33-21-9-16(11-27-23(21)26)22-19(29-31(5)20(22)10-25)12-30(4)24(17)28-15(3)32;1-12-6-7-15-16(8-12)13(2)31-18-9-14(11-25-20(18)24)19-17(10-23)27(3)26-21(19)28(4)29(5)22(15)30;1-13-6-7-15-12-27(3)29(5)22-20(18(10-23)28(4)26-22)16-9-19(21(24)25-11-16)30-14(2)17(15)8-13;1-12-5-6-15-16(7-12)13(2)31-19-8-14(10-25-21(19)24)20-17(11-28(30-4)22(15)29)26-27(3)18(20)9-23;2*1-11-5-6-14-15(7-11)12(2)29-17-8-13(10-24-19(17)23)18-16(9-22)26(3)25-20(18)30-27(4)21(14)28/h6-9,11,14H,12H2,1-5H3,(H2,26,27);6-9,11,13H,1-5H3,(H2,24,25);6-9,11,14H,12H2,1-5H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-8,10,12H,1-4H3,(H2,23,24)/b28-24-;;;;;/t14-;13-;14-;13-;2*12-/m111111/s1.
What are the key properties of N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[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 2507.86 g/mol, XLogP of 18.27, 1 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-ylidene]acetamide;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20-tetrazatetracyclo[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 161003131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).