HIT ID: HIT212659667
Cas No: T7487L
分子式: C40H58F3N11O16
分子量: 1005.96
常用名: Speract TFA(76901-59-2(free base))
常用名: Speract TFA(76901-59-2(free base))
氢键受体数 (HBA): 15
氢键供体数 (HBD): 13
LogP: -9.114657
IUPAC: (3S)-3-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[({[({[(1S)-1-[(carboxymethyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
IUPAC: (3S)-3-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[({[({[(1S)-1-[(carboxymethyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
SMILES: OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
InChI key: QKLJXMOWNKLXAZ-DISWKQRGSA-N
