2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid

• ChemBase编号: 153399
• 分子式: C52H77N15O12
• 平均质量: 1104.26108
• 单一同位素质量: 1103.58761298
• SMILES: c1ccc(cc1)CC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C52H77N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40H,7-11,16-30,53-54H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)(H4,57,58,59)
• InChIKey: FVHHQLNFRHVTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
• IUPAC传统名: (2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
• 别名: Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly; Substance P Fragment 1-9

登记号

• CAS号: 57468-17-4
• PubChem SID: 162247538
• PubChem CID: 14178996

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: -0.7464657
• 质子受体: 17
• 质子供体: 14
• LogD (pH = 5.5): -11.813519
• LogD (pH = 7.4): -9.710927
• Log P: -6.757358
• 摩尔折射率: 294.962 cm^3
• 极化性: 111.03746 Å^3
• 极化表面积: 452.64 Å^2
• 可自由旋转的化学键: 33

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)
• Empirical Formula (Hill Notation): C52H77N15O12