benzyl 3-{[(tert-butoxy)carbonyl]amino}-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-4-oxobutanoate

• ChemBase ID: 134215
• Molecular Formular: C37H47N7O9
• Molecular Mass: 733.81058
• Monoisotopic Mass: 733.34352612
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(CC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C37H47N7O9/c1-22-18-31(46)52-29-19-24(14-15-25(22)29)41-32(47)26(12-8-16-40-35(38)39)42-33(48)28-13-9-17-44(28)34(49)27(43-36(50)53-37(2,3)4)20-30(45)51-21-23-10-6-5-7-11-23/h5-7,10-11,14-15,18-19,26-28H,8-9,12-13,16-17,20-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,50)(H4,38,39,40)
• InChIKey: CGHJNIDVCUBKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-{[(tert-butoxy)carbonyl]amino}-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-4-oxobutanoate
• IUPAC Traditional name: benzyl 3-[(tert-butoxycarbonyl)amino]-4-[2-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-4-oxobutanoate
• Synonyms: Boc-β-benzyl-Asp-Pro-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 113866-00-5
• MDL Number: MFCD00080215
• PubChem SID: 24891749; 162228492
• PubChem CID: 4072505

CALCULATED PROPERTIES

• Acid pKa: 12.147311
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.44025403
• LogD (pH = 7.4): -0.4351252
• Log P: 1.5575322
• Molar Refractivity: 204.547 cm^3
• Polarizability: 74.47437 Å^3
• Polar Surface Area: 231.34 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

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

Product Information

• Purity: ~95%

DETAILS

Sigma Aldrich - B4028

Substrates
Substrate for α-thrombin