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65147-22-0

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Basic Information
CAS No.: 65147-22-0
Name: N-CBZ-PHE-ARG 7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 65147-22-0 (N-CBZ-PHE-ARG 7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE)
Formula: C33H36N6O6
Molecular Weight: 612.67554
Synonyms: 3095V;Cbz-phe-arg-mca;Benzyloxycarbonylphenylalanylarginine4-methyl-7-coumarylamide;Carbobenzoxy-L-phenylalanyl-L-arginine-4-methylcoumaryl-7-amide;Z-Phe-arg-4-nmec;Z-Phe-arg-amc;Zfrn-mec;
Density: 1.32 g/cm3
Solubility: Soluble in DMSO
Appearance: solid
PSA: 188.64000
LogP: 6.17340
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Specification

The IUPAC name of Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide is benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate. With the CAS registry number 65147-22-0, it is also named as Carbobenzoxy-L-phenylalanyl-L-arginine 4-methylcoumarinyl-7-amide. The product's categories are Kallikrein Enzyme Substrates; Enzyme Substrates; Kallikrein; Protease Substrates; Substrates by Enzyme. It is solid, which should be stored in sealed container in a cool, dry place at -20 °C away from oxidant. In addition, its molecular formula is C33H36N6O6 and its molecular weight is 612.67554.

The other characteristics of Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide can be summarized as: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 5.48; (6)ACD/BCF (pH 7.4): 5.48; (7)ACD/KOC (pH 5.5): 31.76; (8)ACD/KOC (pH 7.4): 31.75; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 184.73 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 166.48 cm3; (15)Molar Volume: 462.2 cm3; (16)Polarizability: 66×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.32 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES: NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)Nc3ccc4c(c3)OC(=O)/C=C4/C
(2)InChI: InChI=1/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t26-,27-/m0/s1
(3)InChIKey: ZZGDDBWFXDMARY-SVBPBHIXBH
(4)Std. InChI: InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t26-,27-/m0/s1
(5)Std. InChIKey: ZZGDDBWFXDMARY-SVBPBHIXSA-N