Dirucotide
HIT217584803
sdf文件结构编辑类似物检索
HIT ID: HIT217584803
Cas No: T82547
分子式: C92H141N25O26
分子量: 2013.289
常用名: Dirucotide
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pentyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-[(2S)-2-amino-3-carboxypropanamido]butanoic acid
IUPAC: (4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pentyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-[(2S)-2-amino-3-carboxypropanamido]butanoic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
InChI key: RCTCWZRPYFBGLQ-WMCRPSJMSA-N
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