HIT ID: HIT212661568
Cas No: TP1385
分子式: C36H55F3N8O12S
分子量: 880.94
常用名: Neurokinin A(4-10) TFA(97559-35-8 free base)
常用名: Neurokinin A(4-10) TFA(97559-35-8 free base)
氢键受体数 (HBA): 11
氢键供体数 (HBD): 10
LogP: -4.6764894
IUPAC: (3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid; trifluoroacetic acid
IUPAC: (3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid; trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F.CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
SMILES: OC(=O)C(F)(F)F.CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
InChI key: DGAULPBEJYPPKO-CVZMTQALSA-N
