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

• ChemBase ID: 153358
• Molecular Formular: C35H46ClN7O9
• Molecular Mass: 744.23424
• Monoisotopic Mass: 743.30455377
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CNC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C35H45N7O9.ClH/c1-21-17-30(45)50-27-18-23(12-13-24(21)27)40-32(47)25(11-8-16-38-33(36)37)41-28(43)19-39-31(46)26(42-34(48)51-35(2,3)4)14-15-29(44)49-20-22-9-6-5-7-10-22;/h5-7,9-10,12-13,17-18,25-26H,8,11,14-16,19-20H2,1-4H3,(H,39,46)(H,40,47)(H,41,43)(H,42,48)(H4,36,37,38);1H
• InChIKey: GWPBOFRTQMAFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133448-22-3
• MDL Number: MFCD00133631
• PubChem SID: 24891805; 162247497
• PubChem CID: 16219031

CALCULATED PROPERTIES

• Acid pKa: 11.55002
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -0.9930175
• LogD (pH = 7.4): -0.98748904
• Log P: 0.96180123
• Molar Refractivity: 197.119 cm^3
• Polarizability: 71.52664 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%
• Empirical Formula (Hill Notation): C35H45N7O9 · HCl