HIT ID: HIT218851743
Cas No: 1235883-67-6
分子式: C118H193N31O31S
分子量: 2574.09
常用名: XT-2 peptide
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]hexanamido]hexanamido]-3-phenylpropanamido]propanamido]hexanamido]acetamido}acetamido)-4-methylpentanamido]-4-carboxybutanamido]propanamido]-3-methylpentanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}hexanoic acid
IUPAC: (2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}acetamido)-4-methylpentanamido]hexanamido]hexanamido]-3-phenylpropanamido]propanamido]hexanamido]acetamido}acetamido)-4-methylpentanamido]-4-carboxybutanamido]propanamido]-3-methylpentanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}hexanoic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
InChI key: CEXMKRCOWYRJIF-SREDJSAUSA-N