(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane

C140H133F2N39O6 — CID 165052513

IUPAC(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane
SMILESC.CCn1cnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnn(C)c1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C(F)F)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cn(C)nc1-2
InChIInChI=1S/C24H26N6O.C24H20N6O.3C23H21N7O.C22H20F2N6O.CH4/c1-5-30-13-27-20-9-16-12-28-29(4)22(16)18-7-6-14(2)8-19(18)15(3)31-21-10-17(23(20)30)11-26-24(21)25;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-29(3)28-21(16)17;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-28-29(3)21(16)17;1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18;1-12-3-4-16-17(7-12)13(2)31-18-8-14(9-27-20(18)25)19-15(10-28-30(19)22(23)24)11-29-6-5-26-21(16)29;/h6-8,10-13,15H,5,9H2,1-4H3,(H2,25,26);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);2*4-7,9-10,12,14H,11H2,1-3H3,(H2,25,26);4-7,9-11,14H,12H2,1-3H3,(H2,25,26);3-10,13,22H,11H2,1-2H3,(H2,25,27);1H4/t2*15-;14-;;14-;;/m111.1../s1
InChIKeyPWTZRLSRFHDLMG-ZGQHCBCKSA-N
MW2495.87 g/mol
LogP24.63
Rot. Bonds2

About (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane

(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane (PubChem CID 165052513) has the molecular formula C140H133F2N39O6 and a molecular weight of 2495.87 g/mol. Its IUPAC name is (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane.

Molecular Properties

Compound Name(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane
PubChem CID165052513
Molecular FormulaC140H133F2N39O6
Molecular Weight2495.87 g/mol
Exact Mass2494.13
IUPAC Name(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane
SMILESC.CCn1cnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnn(C)c1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C(F)F)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cn(C)nc1-2
InChIInChI=1S/C24H26N6O.C24H20N6O.3C23H21N7O.C22H20F2N6O.CH4/c1-5-30-13-27-20-9-16-12-28-29(4)22(16)18-7-6-14(2)8-19(18)15(3)31-21-10-17(23(20)30)11-26-24(21)25;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-29(3)28-21(16)17;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-28-29(3)21(16)17;1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18;1-12-3-4-16-17(7-12)13(2)31-18-8-14(9-27-20(18)25)19-15(10-28-30(19)22(23)24)11-29-6-5-26-21(16)29;/h6-8,10-13,15H,5,9H2,1-4H3,(H2,25,26);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);2*4-7,9-10,12,14H,11H2,1-3H3,(H2,25,26);4-7,9-11,14H,12H2,1-3H3,(H2,25,26);3-10,13,22H,11H2,1-2H3,(H2,25,27);1H4/t2*15-;14-;;14-;;/m111.1../s1
InChIKeyPWTZRLSRFHDLMG-ZGQHCBCKSA-N
XLogP24.63
TPSA592.91 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds2
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002495.87
LogP ≤ 524.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Analyze (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane?
The IUPAC name of (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane (CID 165052513) is (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane.
What is the SMILES notation for (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane?
The canonical SMILES for (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane is C.CCn1cnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cnn(C)c1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C(F)F)Cn1ccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cn(C)nc1-2.
What is the InChIKey of (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane?
The InChIKey is PWTZRLSRFHDLMG-ZGQHCBCKSA-N. The full InChI is InChI=1S/C24H26N6O.C24H20N6O.3C23H21N7O.C22H20F2N6O.CH4/c1-5-30-13-27-20-9-16-12-28-29(4)22(16)18-7-6-14(2)8-19(18)15(3)31-21-10-17(23(20)30)11-26-24(21)25;1-14-5-6-19-20(8-14)15(2)31-21-9-17(11-28-24(21)26)23-18(10-25)12-29-30(23)13-16-4-3-7-27-22(16)19;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-29(3)28-21(16)17;1-13-4-5-17-18(6-13)14(2)31-20-7-15(9-26-23(20)25)22-19(8-24)27-12-30(22)11-16-10-28-29(3)21(16)17;1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18;1-12-3-4-16-17(7-12)13(2)31-18-8-14(9-27-20(18)25)19-15(10-28-30(19)22(23)24)11-29-6-5-26-21(16)29;/h6-8,10-13,15H,5,9H2,1-4H3,(H2,25,26);3-9,11-12,15H,13H2,1-2H3,(H2,26,28);2*4-7,9-10,12,14H,11H2,1-3H3,(H2,25,26);4-7,9-11,14H,12H2,1-3H3,(H2,25,26);3-10,13,22H,11H2,1-2H3,(H2,25,27);1H4/t2*15-;14-;;14-;;/m111.1../s1.
What are the key properties of (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane?
(20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane has a molecular weight of 2495.87 g/mol, XLogP of 24.63, 2 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;(19R)-22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile;22-amino-11,16,19-trimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-(difluoromethyl)-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine;methane is sourced from PubChem (CID 165052513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).