4-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoic acid hydrochloride

• ChemBase ID: 131641
• Molecular Formular: C34H51ClN8O10
• Molecular Mass: 767.26934
• Monoisotopic Mass: 766.34166755
• SMILES: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2c(cc(=O)oc2c1)C)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CCC(=O)O)NC(=O)OC(C)(C)C)C.Cl
• InChI: InChI=1S/C34H50N8O10.ClH/c1-7-18(2)28(42-33(50)52-34(4,5)6)31(49)41-23(12-13-26(44)45)29(47)38-17-25(43)40-22(9-8-14-37-32(35)36)30(48)39-20-10-11-21-19(3)15-27(46)51-24(21)16-20;/h10-11,15-16,18,22-23,28H,7-9,12-14,17H2,1-6H3,(H,38,47)(H,39,48)(H,40,43)(H,41,49)(H,42,50)(H,44,45)(H4,35,36,37);1H
• InChIKey: CTKOXUOHQOJPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido}-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoic acid hydrochloride
• Synonyms: Boc-Ile-Glu-Gly-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 102601-26-3
• MDL Number: MFCD00133637
• PubChem SID: 162225918; 24892157
• PubChem CID: 16219064

CALCULATED PROPERTIES

• Acid pKa: 3.6652424
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -1.3026097
• LogD (pH = 7.4): -1.2974733
• Log P: -1.2975098
• Molar Refractivity: 198.6313 cm^3
• Polarizability: 72.20169 Å^3
• Polar Surface Area: 280.23 Å^2
• Rotatable Bonds: 20
• 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

DETAILS

Sigma Aldrich - B9760

Substrates
A sensitive and specific fluorogenic substrate for factor Xa.