tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate hydrochloride

• ChemBase ID: 132614
• Molecular Formular: C31H46ClN7O7
• Molecular Mass: 664.19264
• Monoisotopic Mass: 663.31472453
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C31H45N7O7.ClH/c1-17(2)25(37-30(43)45-31(4,5)6)28(42)38-14-8-10-22(38)27(41)36-21(9-7-13-34-29(32)33)26(40)35-19-11-12-20-18(3)15-24(39)44-23(20)16-19;/h11-12,15-17,21-22,25H,7-10,13-14H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34);1H
• InChIKey: ROQGJTZGLVLVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-{1-[2-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate hydrochloride
• Synonyms: Boc-Val-Pro-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 70375-24-5
• MDL Number: MFCD00058181
• PubChem SID: 24892134; 162226891
• PubChem CID: 16219060

CALCULATED PROPERTIES

• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 12.230195
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.7813205
• LogD (pH = 7.4): -0.7766896
• Log P: 1.2439988
• Molar Refractivity: 178.1255 cm^3
• Polarizability: 64.10391 Å^3
• Polar Surface Area: 205.04 Å^2

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - B9385

Substrates
A fluorogenic substrate for thrombin.