methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoate

• ChemBase编号: 106473
• 分子式: C22H35ClN4O7
• 平均质量: 502.9889
• 单一同位素质量: 502.21942716
• SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl
• Canonical SMILES: COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCl)C(C)C)C)C
• InChI: InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15-,19-/m0/s1
• InChIKey: PJGDFLJMBAYGGC-XLPNERPQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoate
• 别名: N-(Methoxysuccinyl)-L-alanyl-L-alanyl-L-prolyl-L-valine chloromethylketone; N-(Methoxysuccinyl)-Ala-Ala-Pro-Val-chloromethyl ketone; MeOSuc-Ala-Ala-Pro-Val-CMK; MeOSuc-AAPV-CMK; MeOSuc-Ala-Ala-Pro-Val-Chloromethylketone

登记号

• CAS号: 65144-34-5
• MDL号: MFCD00077136
• Beilstein号: 6167019
• PubChem SID: 162087703; 24896552
• PubChem CID: 5486692

理论计算性质

• Acid pKa: 11.829253
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.37153497
• LogD (pH = 7.4): -0.3715491
• Log P: -0.37153476
• 摩尔折射率: 122.4847 cm^3
• 极化性: 48.25446 Å^3
• 极化表面积: 150.98 Å^2
• 可自由旋转的化学键: 13
• 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

详细说明

MP Biomedicals - 03CK020

An inhibitor for Human Leukocyte Elastase.

Sigma Aldrich - M0398

Biochem/physiol Actions
Irreversible inhibitor of human leukocyte1 and neutrophil2 elastase.

参考文献

• Powers, J.C. et al., Biochem. Biophys. Acta., 485:156 (1977).
• Stein, R.L. and Trainor, D.A., Biochem., 25:5414 (1986).