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

• ChemBase ID: 103070
• Molecular Formular: C31H47N7O8
• Molecular Mass: 645.74698
• Monoisotopic Mass: 645.3486115
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C(O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H47N7O8/c1-16(2)13-22(37-30(44)46-31(5,6)7)27(42)38-25(18(4)39)28(43)36-21(9-8-12-34-29(32)33)26(41)35-19-10-11-20-17(3)14-24(40)45-23(20)15-19/h10-11,14-16,18,21-22,25,39H,8-9,12-13H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)(H4,32,33,34)
• InChIKey: FYFOYUJBUKFPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3554-92-4
• PubChem SID: 162090367
• PubChem CID: 12814349

CALCULATED PROPERTIES

• Acid pKa: 11.929779
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -1.3176808
• LogD (pH = 7.4): -1.3110975
• Log P: 0.5372207
• Molar Refractivity: 181.0769 cm^3
• Polarizability: 65.47831 Å^3
• Polar Surface Area: 234.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

DETAILS

MP Biomedicals - 02150501

Fluorogenic substrate