N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

C328H305Cl2N51O36 — CID 159564772

IUPACN-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2cc(ncn2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CCCc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CN(C)Cc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C34H32N4O4.C33H29ClN4O4.2C33H32N6O3.C33H31N5O4.C33H31N5O3.C33H30N4O4.C32H28ClN5O4.C32H31N7O3.C32H29N5O4/c1-3-30(39)18-24-9-7-11-27(15-24)33(40)36-28-16-25-17-29(20-28)37-34-35-21-23(2)32(38-34)26-10-8-12-31(19-26)42-14-6-4-5-13-41-22-25;1-2-28(39)17-22-8-6-10-25(14-22)32(40)36-26-15-23-16-27(19-26)37-33-35-20-30(34)31(38-33)24-9-7-11-29(18-24)42-13-5-3-4-12-41-21-23;1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-19-28-21-29(20-27)42-17-6-4-5-16-39(2)22-23-8-7-9-25(18-23)30-14-15-34-33(37-28)38-30;1-3-32(40)37-26-12-10-24(11-13-26)33(41)38-28-17-23-16-27(19-28)36-31-20-30(34-22-35-31)25-8-7-9-29(18-25)42-15-6-4-5-14-39(2)21-23;1-3-30(39)35-26-12-10-24(11-13-26)32(40)36-27-16-23-17-28(19-27)37-33-34-20-22(2)31(38-33)25-8-7-9-29(18-25)42-15-6-4-5-14-41-21-23;1-2-31(39)35-26-14-12-24(13-15-26)32(40)36-27-20-28-22-29(21-27)41-18-7-5-3-4-6-9-23-10-8-11-25(19-23)30-16-17-34-33(37-28)38-30;1-2-29(38)19-23-8-6-10-26(16-23)32(39)35-27-17-24-18-28(21-27)36-33-34-13-12-31(37-33)25-9-7-11-30(20-25)41-15-5-3-4-14-40-22-24;1-2-29(39)35-24-11-9-22(10-12-24)31(40)36-25-15-21-16-26(18-25)37-32-34-19-28(33)30(38-32)23-7-6-8-27(17-23)42-14-5-3-4-13-41-20-21;1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22;1-2-30(38)34-25-11-9-23(10-12-25)31(39)35-26-17-22-18-27(20-26)36-32-33-14-13-29(37-32)24-7-6-8-28(19-24)41-16-5-3-4-15-40-21-22/h3-5,7-12,15-17,19-21H,1,6,13-14,18,22H2,2H3,(H,36,40)(H,35,37,38);2-4,6-11,14-16,18-20H,1,5,12-13,17,21H2,(H,36,40)(H,35,37,38);3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-5,7-13,16-20,22H,1,6,14-15,21H2,2H3,(H,37,40)(H,38,41)(H,34,35,36);3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,35,39)(H,36,40)(H,34,37,38);2-3,5,8,10-17,19-22H,1,4,6-7,9,18H2,(H,35,39)(H,36,40)(H,34,37,38);2-4,6-13,16-18,20-21H,1,5,14-15,19,22H2,(H,35,39)(H,34,36,37);2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,39)(H,36,40)(H,34,37,38);3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38);2-4,6-14,17-20H,1,5,15-16,21H2,(H,34,38)(H,35,39)(H,33,36,37)/b5-4+;4-3+;5-4+;5-4-;5-4+;5-3+;2*4-3+;5-4-;4-3+
InChIKeyMHBFWXPTFIXMLV-KBQPKXDWSA-N
MW5608.28 g/mol
LogP63.58
Rot. Bonds43

About N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (PubChem CID 159564772) has the molecular formula C328H305Cl2N51O36 and a molecular weight of 5608.28 g/mol. Its IUPAC name is N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
PubChem CID159564772
Molecular FormulaC328H305Cl2N51O36
Molecular Weight5608.28 g/mol
Exact Mass5603.30
IUPAC NameN-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2cc(ncn2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CCCc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CN(C)Cc2cccc(c2)-c2ccnc(n2)N3)cc1
InChIInChI=1S/C34H32N4O4.C33H29ClN4O4.2C33H32N6O3.C33H31N5O4.C33H31N5O3.C33H30N4O4.C32H28ClN5O4.C32H31N7O3.C32H29N5O4/c1-3-30(39)18-24-9-7-11-27(15-24)33(40)36-28-16-25-17-29(20-28)37-34-35-21-23(2)32(38-34)26-10-8-12-31(19-26)42-14-6-4-5-13-41-22-25;1-2-28(39)17-22-8-6-10-25(14-22)32(40)36-26-15-23-16-27(19-26)37-33-35-20-30(34)31(38-33)24-9-7-11-29(18-24)42-13-5-3-4-12-41-21-23;1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-19-28-21-29(20-27)42-17-6-4-5-16-39(2)22-23-8-7-9-25(18-23)30-14-15-34-33(37-28)38-30;1-3-32(40)37-26-12-10-24(11-13-26)33(41)38-28-17-23-16-27(19-28)36-31-20-30(34-22-35-31)25-8-7-9-29(18-25)42-15-6-4-5-14-39(2)21-23;1-3-30(39)35-26-12-10-24(11-13-26)32(40)36-27-16-23-17-28(19-27)37-33-34-20-22(2)31(38-33)25-8-7-9-29(18-25)42-15-6-4-5-14-41-21-23;1-2-31(39)35-26-14-12-24(13-15-26)32(40)36-27-20-28-22-29(21-27)41-18-7-5-3-4-6-9-23-10-8-11-25(19-23)30-16-17-34-33(37-28)38-30;1-2-29(38)19-23-8-6-10-26(16-23)32(39)35-27-17-24-18-28(21-27)36-33-34-13-12-31(37-33)25-9-7-11-30(20-25)41-15-5-3-4-14-40-22-24;1-2-29(39)35-24-11-9-22(10-12-24)31(40)36-25-15-21-16-26(18-25)37-32-34-19-28(33)30(38-32)23-7-6-8-27(17-23)42-14-5-3-4-13-41-20-21;1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22;1-2-30(38)34-25-11-9-23(10-12-25)31(39)35-26-17-22-18-27(20-26)36-32-33-14-13-29(37-32)24-7-6-8-28(19-24)41-16-5-3-4-15-40-21-22/h3-5,7-12,15-17,19-21H,1,6,13-14,18,22H2,2H3,(H,36,40)(H,35,37,38);2-4,6-11,14-16,18-20H,1,5,12-13,17,21H2,(H,36,40)(H,35,37,38);3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-5,7-13,16-20,22H,1,6,14-15,21H2,2H3,(H,37,40)(H,38,41)(H,34,35,36);3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,35,39)(H,36,40)(H,34,37,38);2-3,5,8,10-17,19-22H,1,4,6-7,9,18H2,(H,35,39)(H,36,40)(H,34,37,38);2-4,6-13,16-18,20-21H,1,5,14-15,19,22H2,(H,35,39)(H,34,36,37);2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,39)(H,36,40)(H,34,37,38);3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38);2-4,6-14,17-20H,1,5,15-16,21H2,(H,34,38)(H,35,39)(H,33,36,37)/b5-4+;4-3+;5-4+;5-4-;5-4+;5-3+;2*4-3+;5-4-;4-3+
InChIKeyMHBFWXPTFIXMLV-KBQPKXDWSA-N
XLogP63.58
TPSA1094.30 Ų
H-Bond Donors27
H-Bond Acceptors70
Rotatable Bonds43
Heavy Atoms417
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005608.28
LogP ≤ 563.58
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1070

Analyze N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (CID 159564772) is N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Cc1cccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2cc(ncn2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(Cl)c(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CCCc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)OCC/C=C/CN(C)Cc2cccc(c2)-c2ccnc(n2)N3)cc1.
What is the InChIKey of N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is MHBFWXPTFIXMLV-KBQPKXDWSA-N. The full InChI is InChI=1S/C34H32N4O4.C33H29ClN4O4.2C33H32N6O3.C33H31N5O4.C33H31N5O3.C33H30N4O4.C32H28ClN5O4.C32H31N7O3.C32H29N5O4/c1-3-30(39)18-24-9-7-11-27(15-24)33(40)36-28-16-25-17-29(20-28)37-34-35-21-23(2)32(38-34)26-10-8-12-31(19-26)42-14-6-4-5-13-41-22-25;1-2-28(39)17-22-8-6-10-25(14-22)32(40)36-26-15-23-16-27(19-26)37-33-35-20-30(34)31(38-33)24-9-7-11-29(18-24)42-13-5-3-4-12-41-21-23;1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-19-28-21-29(20-27)42-17-6-4-5-16-39(2)22-23-8-7-9-25(18-23)30-14-15-34-33(37-28)38-30;1-3-32(40)37-26-12-10-24(11-13-26)33(41)38-28-17-23-16-27(19-28)36-31-20-30(34-22-35-31)25-8-7-9-29(18-25)42-15-6-4-5-14-39(2)21-23;1-3-30(39)35-26-12-10-24(11-13-26)32(40)36-27-16-23-17-28(19-27)37-33-34-20-22(2)31(38-33)25-8-7-9-29(18-25)42-15-6-4-5-14-41-21-23;1-2-31(39)35-26-14-12-24(13-15-26)32(40)36-27-20-28-22-29(21-27)41-18-7-5-3-4-6-9-23-10-8-11-25(19-23)30-16-17-34-33(37-28)38-30;1-2-29(38)19-23-8-6-10-26(16-23)32(39)35-27-17-24-18-28(21-27)36-33-34-13-12-31(37-33)25-9-7-11-30(20-25)41-15-5-3-4-14-40-22-24;1-2-29(39)35-24-11-9-22(10-12-24)31(40)36-25-15-21-16-26(18-25)37-32-34-19-28(33)30(38-32)23-7-6-8-27(17-23)42-14-5-3-4-13-41-20-21;1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22;1-2-30(38)34-25-11-9-23(10-12-25)31(39)35-26-17-22-18-27(20-26)36-32-33-14-13-29(37-32)24-7-6-8-28(19-24)41-16-5-3-4-15-40-21-22/h3-5,7-12,15-17,19-21H,1,6,13-14,18,22H2,2H3,(H,36,40)(H,35,37,38);2-4,6-11,14-16,18-20H,1,5,12-13,17,21H2,(H,36,40)(H,35,37,38);3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-5,7-13,16-20,22H,1,6,14-15,21H2,2H3,(H,37,40)(H,38,41)(H,34,35,36);3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,35,39)(H,36,40)(H,34,37,38);2-3,5,8,10-17,19-22H,1,4,6-7,9,18H2,(H,35,39)(H,36,40)(H,34,37,38);2-4,6-13,16-18,20-21H,1,5,14-15,19,22H2,(H,35,39)(H,34,36,37);2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,39)(H,36,40)(H,34,37,38);3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38);2-4,6-14,17-20H,1,5,15-16,21H2,(H,34,38)(H,35,39)(H,33,36,37)/b5-4+;4-3+;5-4+;5-4-;5-4+;5-3+;2*4-3+;5-4-;4-3+.
What are the key properties of N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 5608.28 g/mol, XLogP of 63.58, 43 rotatable bonds, 27 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-chloro-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-3-methyl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-14-methyl-20-oxa-3,5,7,14-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-19-methyl-13-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 159564772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).