HIT ID: HIT212661765
Cas No: TP1876L
分子式: C75H133N29O21
分子量: 1777.071
常用名: CREBtide acetate(149155-45-3 free base)
常用名: CREBtide acetate(149155-45-3 free base)
氢键受体数 (HBA): 36
氢键供体数 (HBD): 28
LogP: -14.009085
IUPAC: (4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-4-[(diaminomethylidene)amino]butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanamido]butanoic acid; acetic acid
IUPAC: (4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-4-[(diaminomethylidene)amino]butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanamido]butanoic acid; acetic acid
SMILES: [#6]-[#6](-[#8])=O.[#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
SMILES: [#6]-[#6](-[#8])=O.[#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
InChI key: GOMNJGVHDFRELY-SAGPOWQYSA-N