methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 106026
• Molecular Formular: C31H41N5O9
• Molecular Mass: 627.68534
• Monoisotopic Mass: 627.29042792
• SMILES: COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: COC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C(C)C)C)C
• InChI: InChI=1S/C31H41N5O9/c1-16(2)27(30(42)34-20-9-10-21-17(3)14-26(39)45-23(21)15-20)35-29(41)22-8-7-13-36(22)31(43)19(5)33-28(40)18(4)32-24(37)11-12-25(38)44-6/h9-10,14-16,18-19,22,27H,7-8,11-13H2,1-6H3,(H,32,37)(H,33,40)(H,34,42)(H,35,41)
• InChIKey: CMEUDEVBFFPSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-({1-[2-({2-methyl-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]propyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoate
• Synonyms: N-Methoxysuccinyl-Ala-Ala-Pro-Val-7-amido-4-methylcoumarin; MeOSuc-Ala-Ala-Pro-Val-AMC; ELASTASE SUBSTRATE V

Database IDs

• CAS Number: 72252-90-5
• MDL Number: MFCD00077135
• PubChem SID: 162093881; 24897367
• PubChem CID: 4083261

CALCULATED PROPERTIES

• Acid pKa: 11.835903
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.305306
• LogD (pH = 7.4): 0.30529204
• Log P: 0.3053062
• Molar Refractivity: 162.2303 cm^3
• Polarizability: 62.444286 Å^3
• Polar Surface Area: 189.31 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02195979

Purity: >98%
Fluorogenic substrate for quantification of human leukocyte and porcine pancreatic elastase.

Sigma Aldrich - M9771

Substrates
Fluorogenic substrate for the assay of human leukocyte and porcine pancreatic elastase.