Name: Iberiotoxin
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214307923
Cas No:129203-60-7
常用名:Iberiotoxin
IUPAC:2-(2-{[10-(2-{2-[2-(2-{[7,34-bis(4-aminobutyl)-25-benzyl-13-(3-carbamimidamidopropyl)-16,31-bis(carboxymethyl)-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-19-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-4-yl]formamido}acetamido)acetamido]acetamido}acetamido)-7-(3-carbamimidamidopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-4-yl]formamido}acetamido)-4-carbamoylbutanoic acid
IUPAC:2-(2-{[10-(2-{2-[2-(2-{[7,34-bis(4-aminobutyl)-25-benzyl-13-(3-carbamimidamidopropyl)-16,31-bis(carboxymethyl)-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-19-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-4-yl]formamido}acetamido)acetamido]acetamido}acetamido)-7-(3-carbamimidamidopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-4-yl]formamido}acetamido)-4-carbamoylbutanoic acid
InChI key:PVLXIJSXQQLSEN-UHFFFAOYSA-N

分子式:C83H133N29O27S4
分子量:2097.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)CCSSCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)CNC(=O)C(Cc2ccccc2)NC1=O)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSSCC(NC(=O)C(CCCNC(N)=N)NC1=O)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O
SMILES:CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)CCSSCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)CNC(=O)C(Cc2ccccc2)NC1=O)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSSCC(NC(=O)C(CCCNC(N)=N)NC1=O)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O

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