tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate

• ChemBase ID: 103074
• Molecular Formular: C32H49N5O7
• Molecular Mass: 615.76076
• Monoisotopic Mass: 615.36319893
• SMILES: CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
• InChIKey: KVLPXRKIIFWZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate
• Synonyms: Boc-Val-Leu-Lys-7-amido-4-methylcoumarin; Boc-Val-Leu-Lys-AMC salt; N-α-t-BOC-L-VAL-L-LEU-L-LYS-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 73554-84-4
• EC Number: 277-536-9
• MDL Number: MFCD00038453
• PubChem SID: 162089811; 24891561
• PubChem CID: 3538606

CALCULATED PROPERTIES

• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 11.972804
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.36990196
• LogD (pH = 7.4): 0.7904598
• Log P: 3.393863
• Molar Refractivity: 167.9964 cm^3
• Polarizability: 65.139984 Å^3
• Polar Surface Area: 177.95 Å^2

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02150509

Fluorogenic substrate for plasmin