Name: Aibellin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219251322
Cas No:151036-29-2
常用名:Aibellin
IUPAC:4-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[2-(4-carbamoyl-2-{2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido}butanamido)-2-methylpropanamido]-3-phenylpropanamido}-2-methylpropanamido)acetamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)-2-methylpropanamido]-2-methylpropanamido}-4-{[3-carboxy-1-({1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl}carbamoyl)propyl]carbamoyl}butanoic acid
IUPAC:4-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[2-(4-carbamoyl-2-{2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido}butanamido)-2-methylpropanamido]-3-phenylpropanamido}-2-methylpropanamido)acetamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)-2-methylpropanamido]-2-methylpropanamido}-4-{[3-carboxy-1-({1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl}carbamoyl)propyl]carbamoyl}butanoic acid
InChI key:WJBOKVHMXGSUBB-UHFFFAOYSA-N

分子式:C94H148N22O26
分子量:2002.346
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CNCCO)Cc1ccccc1
SMILES:CC(C)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CNCCO)Cc1ccccc1

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