5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid

• ChemBase编号: 106033
• 分子式: C46H65N13O12
• 平均质量: 992.0882
• 单一同位素质量: 991.48756459
• SMILES: CC(C)CC(NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC(C)C)C)C
• InChI: InChI=1S/C46H65N13O12/c1-24(2)19-33(56-44(65)37-14-10-18-57(37)36-16-15-29(58(68)69)22-38(36)59(70)71)41(62)51-27(6)40(61)54-34(20-25(3)4)43(64)55-35(21-28-23-50-31-12-8-7-11-30(28)31)42(63)52-26(5)39(60)53-32(45(66)67)13-9-17-49-46(47)48/h7-8,11-12,15-16,22-27,32-35,37,50H,9-10,13-14,17-21H2,1-6H3,(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,66,67)(H4,47,48,49)
• InChIKey: ZOYUSWUFUJNFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid
• IUPAC传统名: 5-carbamimidamido-2-[2-(2-{2-[2-(2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)propanamido]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)propanamido]pentanoic acid
• 别名: MMP-1 Substrate; DNP-Pro-Leu-Ala-Leu-Trp-Ala-Arg; Fibroblast Collagenase Substrate; MATRIX METALLOPROTEINASE-1 SUBSTRATE

登记号

• PubChem SID: 162105406
• PubChem CID: 19370138

理论计算性质

• Acid pKa: 3.527167
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): 0.54220754
• LogD (pH = 7.4): 0.5459299
• Log P: 0.54588413
• 摩尔折射率: 268.7698 cm^3
• 极化性: 99.177574 Å^3
• 极化表面积: 384.47 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C, Protect from light

产品相关信息

• 纯度: ≥95%

详细说明

MP Biomedicals - 02196019

Purity: >95%
Fluorogenic substrate for human fibroblast collagenase. Soluble in 0.1% aqueous TFA.
K_m = 130 μM.
Excitation max.: 280 nm; Emission max.: 360 nm.