methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoate

• ChemBase ID: 106572
• Molecular Formular: C40H46N4O7
• Molecular Mass: 694.81584
• Monoisotopic Mass: 694.33664983
• SMILES: COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2c(c1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C40H46N4O7/c1-26(2)21-32(43-40(49)33(22-27-13-7-5-8-14-27)42-36(45)19-20-37(46)51-4)39(48)44-34(23-28-15-9-6-10-16-28)38(47)41-30-24-29-17-11-12-18-31(29)35(25-30)50-3/h5-18,24-26,32-34H,19-23H2,1-4H3,(H,41,47)(H,42,45)(H,43,49)(H,44,48)/t32-,33-,34-/m0/s1
• InChIKey: PNGNMSAVHZWIIT-AFEGWXKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoate
• Synonyms: MeOSuc-Phe-Leu-Phe-MNA; MeOSuc-FLF-MNA; MeOSuc-Phe-Leu-Phe-4-Methoxy-2-Naphthylamine; N-Methoxysuccinyl-Phe-Leu-Phe 4-methoxy-2-naphthylamide

Database IDs

• MDL Number: MFCD03452970
• PubChem SID: 162105591
• PubChem CID: 25108725

CALCULATED PROPERTIES

• Acid pKa: 11.938105
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.970724
• LogD (pH = 7.4): 4.970713
• Log P: 4.9707246
• Molar Refractivity: 194.3006 cm^3
• Polarizability: 76.43136 Å^3
• Polar Surface Area: 151.93 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• 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: ≥90%

DETAILS

MP Biomedicals - 03MNA088

A fluorogenic/colorimetric substrate for Mast Cell Protease.

Sigma Aldrich - M4938

Biochem/physiol Actions
Mitochondrial ATP-dependent protease substrate