Name: Allatostatin II acetate(123374-34-5 free base)
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212661589
Cas No:
常用名:Allatostatin II acetate(123374-34-5 free base)
常用名:Allatostatin II acetate(123374-34-5 free base)
IUPAC:(3S)-3-(2-aminoacetamido)-3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)carbamoyl]propanoic acid; acetic acid
IUPAC:(3S)-3-(2-aminoacetamido)-3-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)carbamoyl]propanoic acid; acetic acid
InChI key:LNNYCZNOAVGGSC-ZTRLKRQTSA-N

分子式:C51H78N14O15
分子量:1127.268
氢键供体数 (HBD):15
氢键受体数 (HBA):17
LogP:-5.807249
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7])-[#6](-[#7])=O
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7])-[#6](-[#7])=O

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