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

• ChemBase ID: 131016
• Molecular Formular: C36H48ClN7O9
• Molecular Mass: 758.26082
• Monoisotopic Mass: 757.32020383
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(CCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C)NC(=O)OC(C)(C)C)OCc1ccccc1.Cl
• InChI: InChI=1S/C36H47N7O9.ClH/c1-21-18-30(45)51-28-19-24(13-14-25(21)28)41-33(48)26(12-9-17-39-34(37)38)42-31(46)22(2)40-32(47)27(43-35(49)52-36(3,4)5)15-16-29(44)50-20-23-10-7-6-8-11-23;/h6-8,10-11,13-14,18-19,22,26-27H,9,12,15-17,20H2,1-5H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39);1H
• InChIKey: XHAJGJDAJFELED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(tert-butoxy)carbonyl]amino}-4-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}butanoate hydrochloride
• IUPAC Traditional name: benzyl 4-[(tert-butoxycarbonyl)amino]-4-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}butanoate hydrochloride
• Synonyms: Boc-γ-benzyl-Glu-Ala-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 133448-25-6
• MDL Number: MFCD00133630
• PubChem SID: 162225294
• PubChem CID: 71308377

CALCULATED PROPERTIES

• Acid pKa: 12.052974
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -0.42424694
• LogD (pH = 7.4): -0.41823053
• Log P: 1.5111204
• Molar Refractivity: 201.6129 cm^3
• Polarizability: 73.35828 Å^3
• Polar Surface Area: 240.13 Å^2
• Rotatable Bonds: 19
• 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 - B4903

Substrates
Substrate for Factor XIa