Name: Emerimicin IV
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212523549
Cas No:52931-42-7
常用名:Emerimicin IV
IUPAC:2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-acetamido-3-phenylpropanamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido)-2-methylpropanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl)formamido]-N-{1-[4-hydroxy-2-({1-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-methylethyl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl}pentanediamide
IUPAC:2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-(2-acetamido-3-phenylpropanamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido)-2-methylpropanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl)formamido]-N-{1-[4-hydroxy-2-({1-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-methylethyl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl}pentanediamide
InChI key:LSJHBSMFQYTUER-UHFFFAOYSA-N

分子式:C77H120N16O19
分子量:1573.9
氢键供体数 (HBD):17
氢键受体数 (HBA):19
LogP:-3.064
SMILES:CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1
SMILES:CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1

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