19-amino-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid

• ChemBase编号: 134015
• 分子式: C30H44N8O10S2
• 平均质量: 740.84796
• 单一同位素质量: 740.26218165
• SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)O)CC(=O)N)CCC(=O)N
• Canonical SMILES: CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)O)C
• InChI: InChI=1S/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)
• InChIKey: ITRWUGOBSKHPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 19-amino-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid
• IUPAC传统名: 19-amino-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid
• 别名: [Ile3]-Pressinoic acid; Tocinoic acid

登记号

• CAS号: 34330-23-9
• MDL号: MFCD00076737
• PubChem SID: 24900110; 162228292
• PubChem CID: 4202286

理论计算性质

• Acid pKa: 3.2019262
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -5.6652975
• LogD (pH = 7.4): -5.841515
• Log P: -5.6672177
• 摩尔折射率: 181.5282 cm^3
• 极化性: 71.37248 Å^3
• 极化表面积: 315.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - T3149

Amino Acid Sequence
Cys-Tyr-Ile-Gln-Asn-Cys [Disulfide bridge: 1-6]
Biochem/physiol Actions
Oxytocin inhibitor; induces maternal behavior.
Other Notes
N-terminal hexapeptide fragment of oxytocin.