tert-butyl N-[1-({1-[(1-{5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanamido}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-methylbutyl]carbamate

• ChemBase ID: 103069
• Molecular Formular: C34H52N8O10
• Molecular Mass: 732.82428
• Monoisotopic Mass: 732.3806399
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(=O)C(CCCNC(=N)N)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(=O)C(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(40-33(50)52-34(5,6)7)29(47)39-24(16-43)30(48)41-27(19(4)44)31(49)42-28(46)22(9-8-12-37-32(35)36)38-20-10-11-21-18(3)14-26(45)51-25(21)15-20/h10-11,14-15,17,19,22-24,27,38,43-44H,8-9,12-13,16H2,1-7H3,(H,39,47)(H,40,50)(H,41,48)(H4,35,36,37)(H,42,46,49)
• InChIKey: KHROACPEOHQTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-({1-[(1-{5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanamido}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-({1-[(1-{5-carbamimidamido-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanamido}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-methylbutyl]carbamate
• Synonyms: N-α-t-BOC-L-LEU-L-SER-L-THR-L-ARG-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 73554-93-5
• PubChem SID: 162090265
• PubChem CID: 44134581

CALCULATED PROPERTIES

• Acid pKa: 11.61754
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -2.9011369
• LogD (pH = 7.4): -2.893013
• Log P: -1.3034174
• Molar Refractivity: 199.918 cm^3
• Polarizability: 72.92783 Å^3
• Polar Surface Area: 283.39 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02150500

Fluorogenic substrate for activated Protein C.