HIT ID: HIT212682433
Cas No: 144396-38-3
分子式: C49H66N6O16S
分子量: 1027.15
常用名: Cholecystokinin-J
氢键受体数 (HBA): 13
氢键供体数 (HBD): 9
LogP: 4.2327714
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(sulfooxy)phenyl]propanamido]hexanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-oxo-4-(2-phenylethoxy)butanoic acid
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(sulfooxy)phenyl]propanamido]hexanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-oxo-4-(2-phenylethoxy)butanoic acid
SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)OCCc1ccccc1
SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)OCCc1ccccc1
InChI key: TUDCKMOFZXPUTC-HECCNADXSA-N
