1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide

C295H293F4N71O28 — CID 161406592

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccncc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21
InChIInChI=1S/C37H37F3N8O3.C36H37FN8O3.C33H33N7O4.3C32H32N8O3.3C31H30N8O3/c38-37(39,40)26-12-14-27(15-13-26)46-18-20-47(21-19-46)35(50)25-11-16-31-30(23-25)45-34(48(31)32(33(41)49)10-5-17-44-36(42)43)24-6-4-9-29(22-24)51-28-7-2-1-3-8-28;37-26-8-5-9-27(23-26)43-17-19-44(20-18-43)35(47)25-14-15-31-30(22-25)42-34(45(31)32(33(38)46)13-6-16-41-36(39)40)24-7-4-12-29(21-24)48-28-10-2-1-3-11-28;1-43-29-15-6-5-13-25(29)39-32(42)22-16-17-27-26(20-22)38-31(40(27)28(30(34)41)14-8-18-37-33(35)36)21-9-7-12-24(19-21)44-23-10-3-2-4-11-23;33-29(41)28(12-6-16-37-32(34)35)40-27-14-13-23(31(42)38-20-21-7-5-15-36-19-21)18-26(27)39-30(40)22-8-4-11-25(17-22)43-24-9-2-1-3-10-24;33-29(41)28(10-5-15-37-32(34)35)40-27-12-11-23(31(42)38-20-21-13-16-36-17-14-21)19-26(27)39-30(40)22-6-4-9-25(18-22)43-24-7-2-1-3-8-24;33-29(41)28(13-7-17-37-32(34)35)40-27-15-14-22(31(42)38-20-23-9-4-5-16-36-23)19-26(27)39-30(40)21-8-6-12-25(18-21)43-24-10-2-1-3-11-24;32-28(40)27(12-6-16-36-31(33)34)39-26-14-13-21(30(41)37-22-8-5-15-35-19-22)18-25(26)38-29(39)20-7-4-11-24(17-20)42-23-9-2-1-3-10-23;32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23;32-28(40)26(12-7-17-36-31(33)34)39-25-15-14-21(30(41)38-27-13-4-5-16-35-27)19-24(25)37-29(39)20-8-6-11-23(18-20)42-22-9-2-1-3-10-22/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,41,49)(H4,42,43,44);1-5,7-12,14-15,21-23,32H,6,13,16-20H2,(H2,38,46)(H4,39,40,41);2-7,9-13,15-17,19-20,28H,8,14,18H2,1H3,(H2,34,41)(H,39,42)(H4,35,36,37);1-5,7-11,13-15,17-19,28H,6,12,16,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-4,6-9,11-14,16-19,28H,5,10,15,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-5,7-11,13-15,17-19,27H,6,12,16H2,(H2,32,40)(H,37,41)(H4,33,34,36);1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41);1-6,8-11,13-16,18-19,26H,7,12,17H2,(H2,32,40)(H4,33,34,36)(H,35,38,41)/t2*32-;4*28-;2*27-;26-/m000000000/s1
InChIKeyVUXOJQCKXSLIFB-NWKWGYATSA-N
MW5357.05 g/mol
LogP39.44
Rot. Bonds103

About 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide (PubChem CID 161406592) has the molecular formula C295H293F4N71O28 and a molecular weight of 5357.05 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
PubChem CID161406592
Molecular FormulaC295H293F4N71O28
Molecular Weight5357.05 g/mol
Exact Mass5353.36
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccncc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21
InChIInChI=1S/C37H37F3N8O3.C36H37FN8O3.C33H33N7O4.3C32H32N8O3.3C31H30N8O3/c38-37(39,40)26-12-14-27(15-13-26)46-18-20-47(21-19-46)35(50)25-11-16-31-30(23-25)45-34(48(31)32(33(41)49)10-5-17-44-36(42)43)24-6-4-9-29(22-24)51-28-7-2-1-3-8-28;37-26-8-5-9-27(23-26)43-17-19-44(20-18-43)35(47)25-14-15-31-30(22-25)42-34(45(31)32(33(38)46)13-6-16-41-36(39)40)24-7-4-12-29(21-24)48-28-10-2-1-3-11-28;1-43-29-15-6-5-13-25(29)39-32(42)22-16-17-27-26(20-22)38-31(40(27)28(30(34)41)14-8-18-37-33(35)36)21-9-7-12-24(19-21)44-23-10-3-2-4-11-23;33-29(41)28(12-6-16-37-32(34)35)40-27-14-13-23(31(42)38-20-21-7-5-15-36-19-21)18-26(27)39-30(40)22-8-4-11-25(17-22)43-24-9-2-1-3-10-24;33-29(41)28(10-5-15-37-32(34)35)40-27-12-11-23(31(42)38-20-21-13-16-36-17-14-21)19-26(27)39-30(40)22-6-4-9-25(18-22)43-24-7-2-1-3-8-24;33-29(41)28(13-7-17-37-32(34)35)40-27-15-14-22(31(42)38-20-23-9-4-5-16-36-23)19-26(27)39-30(40)21-8-6-12-25(18-21)43-24-10-2-1-3-11-24;32-28(40)27(12-6-16-36-31(33)34)39-26-14-13-21(30(41)37-22-8-5-15-35-19-22)18-25(26)38-29(39)20-7-4-11-24(17-20)42-23-9-2-1-3-10-23;32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23;32-28(40)26(12-7-17-36-31(33)34)39-25-15-14-21(30(41)38-27-13-4-5-16-35-27)19-24(25)37-29(39)20-8-6-11-23(18-20)42-22-9-2-1-3-10-22/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,41,49)(H4,42,43,44);1-5,7-12,14-15,21-23,32H,6,13,16-20H2,(H2,38,46)(H4,39,40,41);2-7,9-13,15-17,19-20,28H,8,14,18H2,1H3,(H2,34,41)(H,39,42)(H4,35,36,37);1-5,7-11,13-15,17-19,28H,6,12,16,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-4,6-9,11-14,16-19,28H,5,10,15,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-5,7-11,13-15,17-19,27H,6,12,16H2,(H2,32,40)(H,37,41)(H4,33,34,36);1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41);1-6,8-11,13-16,18-19,26H,7,12,17H2,(H2,32,40)(H4,33,34,36)(H,35,38,41)/t2*32-;4*28-;2*27-;26-/m000000000/s1
InChIKeyVUXOJQCKXSLIFB-NWKWGYATSA-N
XLogP39.44
TPSA1548.23 Ų
H-Bond Donors34
H-Bond Acceptors63
Rotatable Bonds103
Heavy Atoms398
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005357.05
LogP ≤ 539.44
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1063

Analyze 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide (CID 161406592) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide is COc1ccccc1NC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4cccc(F)c4)CC3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3ccncc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccccn3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3cccnc3)ccc21.NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21.
What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The InChIKey is VUXOJQCKXSLIFB-NWKWGYATSA-N. The full InChI is InChI=1S/C37H37F3N8O3.C36H37FN8O3.C33H33N7O4.3C32H32N8O3.3C31H30N8O3/c38-37(39,40)26-12-14-27(15-13-26)46-18-20-47(21-19-46)35(50)25-11-16-31-30(23-25)45-34(48(31)32(33(41)49)10-5-17-44-36(42)43)24-6-4-9-29(22-24)51-28-7-2-1-3-8-28;37-26-8-5-9-27(23-26)43-17-19-44(20-18-43)35(47)25-14-15-31-30(22-25)42-34(45(31)32(33(38)46)13-6-16-41-36(39)40)24-7-4-12-29(21-24)48-28-10-2-1-3-11-28;1-43-29-15-6-5-13-25(29)39-32(42)22-16-17-27-26(20-22)38-31(40(27)28(30(34)41)14-8-18-37-33(35)36)21-9-7-12-24(19-21)44-23-10-3-2-4-11-23;33-29(41)28(12-6-16-37-32(34)35)40-27-14-13-23(31(42)38-20-21-7-5-15-36-19-21)18-26(27)39-30(40)22-8-4-11-25(17-22)43-24-9-2-1-3-10-24;33-29(41)28(10-5-15-37-32(34)35)40-27-12-11-23(31(42)38-20-21-13-16-36-17-14-21)19-26(27)39-30(40)22-6-4-9-25(18-22)43-24-7-2-1-3-8-24;33-29(41)28(13-7-17-37-32(34)35)40-27-15-14-22(31(42)38-20-23-9-4-5-16-36-23)19-26(27)39-30(40)21-8-6-12-25(18-21)43-24-10-2-1-3-11-24;32-28(40)27(12-6-16-36-31(33)34)39-26-14-13-21(30(41)37-22-8-5-15-35-19-22)18-25(26)38-29(39)20-7-4-11-24(17-20)42-23-9-2-1-3-10-23;32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23;32-28(40)26(12-7-17-36-31(33)34)39-25-15-14-21(30(41)38-27-13-4-5-16-35-27)19-24(25)37-29(39)20-8-6-11-23(18-20)42-22-9-2-1-3-10-22/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,41,49)(H4,42,43,44);1-5,7-12,14-15,21-23,32H,6,13,16-20H2,(H2,38,46)(H4,39,40,41);2-7,9-13,15-17,19-20,28H,8,14,18H2,1H3,(H2,34,41)(H,39,42)(H4,35,36,37);1-5,7-11,13-15,17-19,28H,6,12,16,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-4,6-9,11-14,16-19,28H,5,10,15,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,33,41)(H,38,42)(H4,34,35,37);1-5,7-11,13-15,17-19,27H,6,12,16H2,(H2,32,40)(H,37,41)(H4,33,34,36);1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41);1-6,8-11,13-16,18-19,26H,7,12,17H2,(H2,32,40)(H4,33,34,36)(H,35,38,41)/t2*32-;4*28-;2*27-;26-/m000000000/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide has a molecular weight of 5357.05 g/mol, XLogP of 39.44, 103 rotatable bonds, 34 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(pyridin-4-ylmethyl)benzimidazole-5-carboxamide;(2S)-5-(diaminomethylideneamino)-2-[5-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide;(2S)-5-(diaminomethylideneamino)-2-[2-(3-phenoxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 161406592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).