HIT ID: HIT219461928
Cas No:
分子式: C82H110BCoF2N19O13P
分子量: 1708.62
常用名: cobalt(3+) 8-[4-(1-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-3-{[oxido([(2R)-1-{3-[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-id-4-yl]propanamido}propan-2-yl]oxy)phosphoryl]oxy}oxolan-2-yl]methyl}-1,2,3-triazol-4-yl)butyl]-2,2-difluoro-4,6,10,12-tetramethyl-1lambda5,3-diaza-2lambda4-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-yl cyanide
常用名: cobalt(3+) 8-[4-(1-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-3-{[oxido([(2R)-1-{3-[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-id-4-yl]propanamido}propan-2-yl]oxy)phosphoryl]oxy}oxolan-2-yl]methyl}-1,2,3-triazol-4-yl)butyl]-2,2-difluoro-4,6,10,12-tetramethyl-1lambda5,3-diaza-2lambda4-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-yl cyanide
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: cobalt(3+) 8-[4-(1-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-3-{[oxido({[(2R)-1-{3-[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-id-4-yl]propanamido}propan-2-yl]oxy})phosphoryl]oxy}oxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)butyl]-2,2-difluoro-4,6,10,12-tetramethyl-1lambda5,3-diaza-2lambda4-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-yl iminomethanide
IUPAC: cobalt(3+) 8-[4-(1-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-3-{[oxido({[(2R)-1-{3-[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-id-4-yl]propanamido}propan-2-yl]oxy})phosphoryl]oxy}oxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)butyl]-2,2-difluoro-4,6,10,12-tetramethyl-1lambda5,3-diaza-2lambda4-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-yl iminomethanide
SMILES: [Co+3].[C-]#N.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/[N-][C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](Cn2cc(CCCCC3=C4C(C)=CC(C)=[N]4[B](F)(F)n4c(C)cc(C)c34)nn2)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12
SMILES: [Co+3].[C-]#N.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/[N-][C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](Cn2cc(CCCCC3=C4C(C)=CC(C)=[N]4[B](F)(F)n4c(C)cc(C)c34)nn2)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12
InChI key: WMICUYYQOFNLDR-XVMLFOTGSA-L