HIT ID: HIT212661824
Cas No: TP1682L
分子式: C41H53N11O12
分子量: 891.94
常用名: Abz-FR-K(Dnp)-P-OH acetate
氢键受体数 (HBA): 15
氢键供体数 (HBD): 8
LogP: 1.0950534
IUPAC: 1-[2-(2-{2-[(2-aminophenyl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]pentanamido)-6-[(2,4-dinitrophenyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid; acetic acid
IUPAC: 1-[2-(2-{2-[(2-aminophenyl)formamido]-3-phenylpropanamido}-5-[(diaminomethylidene)amino]pentanamido)-6-[(2,4-dinitrophenyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid; acetic acid
SMILES: [#6]-[#6](-[#8])=O.[#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6](-[#6]-c1ccccc1)-[#7]-[#6](=O)-c1ccccc1-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7]-c1ccc(cc1-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#8])=O
SMILES: [#6]-[#6](-[#8])=O.[#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6](-[#6]-c1ccccc1)-[#7]-[#6](=O)-c1ccccc1-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7]-c1ccc(cc1-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#8])=O
InChI key: ZRCSIFRUWLMBSS-UHFFFAOYSA-N
