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

• ChemBase ID: 106573
• Molecular Formular: C39H42N4O7
• Molecular Mass: 678.77338
• Monoisotopic Mass: 678.3053497
• SMILES: COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2c(c1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C39H42N4O7/c1-49-34-25-29(24-28-16-9-10-17-30(28)34)40-37(46)31(22-26-12-5-3-6-13-26)42-38(47)33-18-11-21-43(33)39(48)32(23-27-14-7-4-8-15-27)41-35(44)19-20-36(45)50-2/h3-10,12-17,24-25,31-33H,11,18-23H2,1-2H3,(H,40,46)(H,41,44)(H,42,47)/t31-,32-,33-/m0/s1
• InChIKey: BSPSJKMWAOKLSB-ZDCRTTOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• Synonyms: MeOSuc-Phe-Pro-Phe-MNA; MeOSuc-FPF-MNA; MeOSuc-Phe-Pro-Phe-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105529
• PubChem CID: 25108726

CALCULATED PROPERTIES

• Acid pKa: 12.043388
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.9892797
• LogD (pH = 7.4): 3.989271
• Log P: 3.9892797
• Molar Refractivity: 188.3161 cm^3
• Polarizability: 73.862015 Å^3
• Polar Surface Area: 143.14 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03MNA089

A fluorogenic/colorimetric substrate for Mast Cell Protease.