2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide

• ChemBase编号: 130921
• 分子式: C22H37N7O11
• 平均质量: 575.56948
• 单一同位素质量: 575.25510504
• SMILES: CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O
• Canonical SMILES: O=CN(CCCC(C(=O)NC(C(=O)N(CCCC1NC(=O)C(NC1=O)CCCN(C=O)O)O)CO)NC(=O)C)O
• InChI: InChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34)
• InChIKey: IQMHGRIOYXVPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
• IUPAC传统名: 2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
• 别名: Foroxymithine microbial

登记号

• CAS号: 100157-28-6
• MDL号: MFCD00079293
• PubChem SID: 162225199; 24894878
• PubChem CID: 3412

理论计算性质

• Acid pKa: 7.929003
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -5.5744057
• LogD (pH = 7.4): -5.6942916
• Log P: -5.572797
• 摩尔折射率: 133.5111 cm^3
• 极化性: 52.007607 Å^3
• 极化表面积: 258.25 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: VT8000000
• 德国WGK号: 3