1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 132064
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C1CCCN1C(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)Nc1cc(OC)c2c(c1)cccc2)N
• InChI: InChI=1S/C22H30N4O3/c1-29-20-14-16(13-15-7-2-3-8-17(15)20)25-21(27)19-10-6-12-26(19)22(28)18(24)9-4-5-11-23/h2-3,7-8,13-14,18-19H,4-6,9-12,23-24H2,1H3,(H,25,27)
• InChIKey: IGXPCCSAEJUZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2,6-diaminohexanoyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• Synonyms: Lys-Pro 4-methoxy-β-naphthylamide dihydrochloride

Database IDs

• CAS Number: 76122-98-0
• PubChem SID: 162226341
• PubChem CID: 4015530

CALCULATED PROPERTIES

• Acid pKa: 12.870352
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2200613
• LogD (pH = 7.4): -2.1161118
• Log P: 1.291642
• Molar Refractivity: 113.9867 cm^3
• Polarizability: 45.34138 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

DETAILS

Sigma Aldrich - L2386

Substrates
Substrate for dipeptidyl-peptidase II