(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

C144H142Cl3N37O6S — CID 164965769

IUPAC(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-n1nc(C)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2
InChIInChI=1S/C27H30N6O.2C24H25ClN6O.C24H20N6O.C23H20ClN7O.C22H22N6OS/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-31-22-15-10-20(24(26)27-11-15)32-14(3)18-8-13(2)6-7-17(18)21-16(12-30(4)28-21)9-19(22)23(25)29-31;1-5-30-22-16-10-21(24(26)27-12-16)32-15(4)18-8-13(2)6-7-20(18)31-17(9-14(3)28-31)11-19(22)23(25)29-30;1-14-5-6-18-19(8-14)15(2)31-21-9-17(11-28-24(21)26)23-20(10-25)29-13-30(23)12-16-4-3-7-27-22(16)18;1-12-4-5-18-16(6-12)13(2)32-20-7-14(11-27-23(20)26)22-17(10-25)28-30(3)19(22)8-15-9-21(24)29-31(15)18;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,26,27);6-10,12,15H,5,11H2,1-4H3,(H2,26,27);3-9,11,13,15H,12H2,1-2H3,(H2,26,28);4-7,9,11,13H,8H2,1-3H3,(H2,26,27);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)/t17-;14-;2*15-;2*13-/m111111/s1
InChIKeyCLPGEWBFGPGFIZ-STQNXOBWSA-N
MW2625.40 g/mol
LogP27.82
Rot. Bonds5

About (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 164965769) has the molecular formula C144H142Cl3N37O6S and a molecular weight of 2625.40 g/mol. Its IUPAC name is (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID164965769
Molecular FormulaC144H142Cl3N37O6S
Molecular Weight2625.40 g/mol
Exact Mass2622.07
IUPAC Name(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-n1nc(C)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2
InChIInChI=1S/C27H30N6O.2C24H25ClN6O.C24H20N6O.C23H20ClN7O.C22H22N6OS/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-31-22-15-10-20(24(26)27-11-15)32-14(3)18-8-13(2)6-7-17(18)21-16(12-30(4)28-21)9-19(22)23(25)29-31;1-5-30-22-16-10-21(24(26)27-12-16)32-15(4)18-8-13(2)6-7-20(18)31-17(9-14(3)28-31)11-19(22)23(25)29-30;1-14-5-6-18-19(8-14)15(2)31-21-9-17(11-28-24(21)26)23-20(10-25)29-13-30(23)12-16-4-3-7-27-22(16)18;1-12-4-5-18-16(6-12)13(2)32-20-7-14(11-27-23(20)26)22-17(10-25)28-30(3)19(22)8-15-9-21(24)29-31(15)18;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,26,27);6-10,12,15H,5,11H2,1-4H3,(H2,26,27);3-9,11,13,15H,12H2,1-2H3,(H2,26,28);4-7,9,11,13H,8H2,1-3H3,(H2,26,27);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)/t17-;14-;2*15-;2*13-/m111111/s1
InChIKeyCLPGEWBFGPGFIZ-STQNXOBWSA-N
XLogP27.82
TPSA553.29 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds5
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002625.40
LogP ≤ 527.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine (CID 164965769) is (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is CCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nn(C)cc1C2.CCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-n1nc(C)cc1C2.CCn1nnc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1nscc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cccnc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(Cl)nn1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2.
What is the InChIKey of (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is CLPGEWBFGPGFIZ-STQNXOBWSA-N. The full InChI is InChI=1S/C27H30N6O.2C24H25ClN6O.C24H20N6O.C23H20ClN7O.C22H22N6OS/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-31-22-15-10-20(24(26)27-11-15)32-14(3)18-8-13(2)6-7-17(18)21-16(12-30(4)28-21)9-19(22)23(25)29-31;1-5-30-22-16-10-21(24(26)27-12-16)32-15(4)18-8-13(2)6-7-20(18)31-17(9-14(3)28-31)11-19(22)23(25)29-30;1-14-5-6-18-19(8-14)15(2)31-21-9-17(11-28-24(21)26)23-20(10-25)29-13-30(23)12-16-4-3-7-27-22(16)18;1-12-4-5-18-16(6-12)13(2)32-20-7-14(11-27-23(20)26)22-17(10-25)28-30(3)19(22)8-15-9-21(24)29-31(15)18;1-4-28-21-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)20-15(11-30-26-20)8-18(21)25-27-28/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,26,27);6-10,12,15H,5,11H2,1-4H3,(H2,26,27);3-9,11,13,15H,12H2,1-2H3,(H2,26,28);4-7,9,11,13H,8H2,1-3H3,(H2,26,27);5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)/t17-;14-;2*15-;2*13-/m111111/s1.
What are the key properties of (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine?
(19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 2625.40 g/mol, XLogP of 27.82, 5 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-10-chloro-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;(20R)-23-amino-17,20-dimethyl-21-oxa-4,6,12,24-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)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-5-chloro-3-ethyl-10,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;(19R)-3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;(19R)-3-ethyl-16,19-dimethyl-20-oxa-10-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 164965769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).