formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate

• ChemBase ID: 153321
• Molecular Formular: C32H41N5O8
• Molecular Mass: 623.69664
• Monoisotopic Mass: 623.2955133
• SMILES: C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.C(=O)O
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C.OC=O
• InChI: InChI=1S/C31H39N5O6.CH2O2/c1-20(33-28(37)21(2)34-31(40)42-19-22-11-5-4-6-12-22)29(38)36-26(15-9-10-16-32)30(39)35-24-17-23-13-7-8-14-25(23)27(18-24)41-3;2-1-3/h4-8,11-14,17-18,20-21,26H,9-10,15-16,19,32H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38);1H,(H,2,3)/t20-,21-,26-;/m0./s1
• InChIKey: OOHZIMRNGYBZOF-ZBYJWECDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• IUPAC Traditional name: formic acid benzyl N-[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(4-methoxynaphthalen-2-yl)carbamoyl]pentyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• Synonyms: Z-Ala-Ala-Lys 4-methoxy-β-naphthylamide formate salt

Database IDs

• CAS Number: 100900-14-9
• MDL Number: MFCD00037727
• PubChem SID: 162247460
• PubChem CID: 71311639

CALCULATED PROPERTIES

• Acid pKa: 12.016468
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.3788956
• LogD (pH = 7.4): 0.041583
• Log P: 2.6450682
• Molar Refractivity: 159.275 cm^3
• Polarizability: 62.765377 Å^3
• Polar Surface Area: 160.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• 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
• Storage Temperature: -20°C

Product Information

• Linear Formula: C31H39N5O6 · HCOOH

DETAILS

Sigma Aldrich - C2147

Substrates
Substrate for plasmin