tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate

• ChemBase ID: 155294
• Molecular Formular: C34H52N8O10
• Molecular Mass: 732.82428
• Monoisotopic Mass: 732.3806399
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C(O)C)NC(=O)C(NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C34H52N8O10/c1-17(2)13-23(41-33(50)52-34(5,6)7)29(47)40-24(16-43)30(48)42-27(19(4)44)31(49)39-22(9-8-12-37-32(35)36)28(46)38-20-10-11-21-18(3)14-26(45)51-25(21)15-20/h10-11,14-15,17,19,22-24,27,43-44H,8-9,12-13,16H2,1-7H3,(H,38,46)(H,39,49)(H,40,47)(H,41,50)(H,42,48)(H4,35,36,37)
• InChIKey: ZJNWKMRGENOMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-3-methylbutyl}carbamate
• Synonyms: Boc-Leu-Ser-Thr-Arg-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 73554-93-5
• MDL Number: MFCD00080226
• PubChem SID: 24891793; 162249432
• PubChem CID: 4649907

CALCULATED PROPERTIES

• Acid pKa: 11.274385
• H Acceptors: 11
• H Donor: 10
• LogD (pH = 5.5): -2.901071
• LogD (pH = 7.4): -2.891504
• Log P: -1.1426511
• Molar Refractivity: 199.918 cm^3
• Polarizability: 72.91267 Å^3
• Polar Surface Area: 283.39 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

• Empirical Formula (Hill Notation): C34H52N8O10

DETAILS

Sigma Aldrich - B4636

Substrates
A fluorogenic substrate for activated protein C.