2-({1-[5-benzyl-8-(2-carbamoylethyl)-11-(carbamoylmethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicosane-14-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

• ChemBase编号: 103821
• 分子式: C48H68N14O12
• 平均质量: 1033.14012
• 单一同位素质量: 1032.51411369
• SMILES: NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C1CCCCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCCCCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C48H68N14O12/c49-37(64)20-19-31-42(69)61-35(25-38(50)65)45(72)59-32(47(74)62-22-8-13-36(62)46(73)58-30(12-7-21-54-48(52)53)41(68)55-26-39(51)66)11-5-2-6-14-40(67)56-33(24-28-15-17-29(63)18-16-28)43(70)60-34(44(71)57-31)23-27-9-3-1-4-10-27/h1,3-4,9-10,15-18,30-36,63H,2,5-8,11-14,19-26H2,(H2,49,64)(H2,50,65)(H2,51,66)(H,55,68)(H,56,67)(H,57,71)(H,58,73)(H,59,72)(H,60,70)(H,61,69)(H4,52,53,54)
• InChIKey: RNZNNGJIIRKABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[5-benzyl-8-(2-carbamoylethyl)-11-(carbamoylmethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicosane-14-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
• IUPAC传统名: 2-({1-[5-benzyl-8-(2-carbamoylethyl)-11-(carbamoylmethyl)-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicosane-14-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
• 别名: Tyr-Phe-Gln-Asn-Asu-Pro-Arg-Gly-NH₂; [Asu^1,6,Arg^8]-VASOPRESSIN; [Asu1,6, Arg8]-Vasopressin

登记号

• CAS号: 40944-53-4
• MDL号: MFCD00133943
• PubChem SID: 162090881
• PubChem CID: 168160

理论计算性质

• Acid pKa: 9.498462
• 质子受体: 15
• 质子供体: 14
• LogD (pH = 5.5): -7.335095
• LogD (pH = 7.4): -7.0583644
• Log P: -5.402244
• 摩尔折射率: 273.1049 cm^3
• 极化性: 101.98032 Å^3
• 极化表面积: 435.41 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H332
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

详细说明

MP Biomedicals - 02152964

Contains bond between Tyr and Asu.
An analog of arginine vasopressin.

Sigma Aldrich - V6254

Amino Acid Sequence
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly [Disulfide Bridge: 1-6]

参考文献

• Hase, S., et al., J. Am. Chem. Soc., 94: 3590, (1972).