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

• ChemBase ID: 106575
• Molecular Formular: C30H39N5O8
• Molecular Mass: 597.65936
• Monoisotopic Mass: 597.27986323
• 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(=O)Nc1cc(OC)c2c(c1)cccc2
• 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)Nc1cc(OC)c2c(c1)cccc2)C)C)C
• InChI: InChI=1S/C30H39N5O8/c1-17(31-25(36)12-13-26(37)43-5)27(38)33-19(3)30(41)35-14-8-11-23(35)29(40)32-18(2)28(39)34-21-15-20-9-6-7-10-22(20)24(16-21)42-4/h6-7,9-10,15-19,23H,8,11-14H2,1-5H3,(H,31,36)(H,32,40)(H,33,38)(H,34,39)/t17-,18-,19-,23-/m0/s1
• InChIKey: GSNKJVCRENTJDT-KGYLXKDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoate
• Synonyms: MeOSuc-Ala-Ala-Pro-Ala-MNA; MeOSuc-AAPA-MNA; MeOSuc-Ala-Ala-Pro-Ala-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105719
• PubChem CID: 25108728

CALCULATED PROPERTIES

• Acid pKa: 11.896585
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.14010789
• LogD (pH = 7.4): 0.14009571
• Log P: 0.14010806
• Molar Refractivity: 156.3755 cm^3
• Polarizability: 61.47691 Å^3
• Polar Surface Area: 172.24 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03MNA092

A fluorogenic/colorimetric substrate for Elastase.