HIT ID: HIT218698000

Cas No: 129112-17-0

分子式: C70H111N19O24S

分子量: 1634.83

常用名: (4S)-4-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-amino-4-methylpentanamido]butanoic acid, EGFRvIII peptide (PEPvIII)

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-amino-4-methylpentanamido]butanoic acid

SMILES: [H][C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(O)=O

InChI key: SPTJJLROEVHISZ-FNVAVSIXSA-N