Mal-Sulfo-DBCO
HIT212669016
sdf文件结构编辑类似物检索
HIT ID: HIT212669016
Cas No: 2028281-86-7
分子式: C28H26N4O8S
分子量: 578.6
常用名: Mal-Sulfo-DBCO
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: -1.197877
IUPAC: 1-[(3-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethane-1-sulfonic acid
IUPAC: 1-[(3-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)carbamoyl]-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethane-1-sulfonic acid
SMILES: OS(=O)(=O)C(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc12 |c:14|
SMILES: OS(=O)(=O)C(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc12 |c:14|
InChI key: IQQMMWCHYXQNOT-UHFFFAOYSA-N
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