2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)carbamoyl]propyl}pentanediamide

• ChemBase编号: 131260
• 分子式: C63H96Cl2N18O13S
• 平均质量: 1416.52014
• 单一同位素质量: 1414.65020158
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc(cc1)Cl)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)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C63H96Cl2N18O13S/c1-35(2)31-45(57(91)76-41(53(70)87)25-30-97-3)75-52(86)34-74-54(88)46(32-36-13-17-38(64)18-14-36)80-58(92)47(33-37-15-19-39(65)20-16-37)81-56(90)42(21-23-50(68)84)77-55(89)43(22-24-51(69)85)78-59(93)49-12-8-29-83(49)62(96)44(10-4-5-26-66)79-60(94)48-11-7-28-82(48)61(95)40(67)9-6-27-73-63(71)72/h13-20,35,40-49H,4-12,21-34,66-67H2,1-3H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,88)(H,75,86)(H,76,91)(H,77,89)(H,78,93)(H,79,94)(H,80,92)(H,81,90)(H4,71,72,73)
• InChIKey: MYEKEWTXCRYGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)carbamoyl]propyl}pentanediamide
• IUPAC传统名: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-chlorophenyl)ethyl]carbamoyl}-2-(4-chlorophenyl)ethyl)carbamoyl]propyl}pentanediamide
• 别名: [p-Cl-Phe7,8]-Substance P

登记号

• CAS号: 73646-81-8
• MDL号: MFCD00076786
• PubChem SID: 162225538; 24899649
• PubChem CID: 3281377

理论计算性质

• Acid pKa: 11.610405
• 质子受体: 18
• 质子供体: 16
• LogD (pH = 5.5): -11.347158
• LogD (pH = 7.4): -9.231099
• Log P: -4.3292813
• 摩尔折射率: 371.7509 cm^3
• 极化性: 141.29437 Å^3
• 极化表面积: 516.63 Å^2
• 可自由旋转的化学键: 42
• 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: ≥95% (HPLC)

详细说明

Sigma Aldrich - S5382

Amino Acid Sequence
Arg-Pro-Lys-Pro-Gln-Gln-Phe(4-Cl)-Phe(4-Cl)-Gly-Leu-Met-NH2
Linkage
Substance P analog that can be tritiated1