2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-(1-{[1-({1-[({[1-({1-[(1-carbamoyl-2-phenylethyl)amino]-4-methylpentan-2-yl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)pentanediamide

• ChemBase ID: 155508
• Molecular Formular: C58H77N15O9
• Molecular Mass: 1128.32708
• Monoisotopic Mass: 1127.60286912
• SMILES: CC(C)CC(CNC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: CC(CC(NC(=O)C(Cc1[nH]cnc1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)N)CCC(=O)N)C)CNC(C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C58H77N15O9/c1-32(2)21-39(29-65-46(52(61)76)22-35-13-7-6-8-14-35)69-57(81)48(25-38-28-62-31-67-38)70-50(75)30-66-58(82)51(33(3)4)73-53(77)34(5)68-56(80)47(24-37-27-64-44-18-12-10-16-41(37)44)72-55(79)45(19-20-49(60)74)71-54(78)42(59)23-36-26-63-43-17-11-9-15-40(36)43/h6-18,26-28,31-34,39,42,45-48,51,63-65H,19-25,29-30,59H2,1-5H3,(H2,60,74)(H2,61,76)(H,62,67)(H,66,82)(H,68,80)(H,69,81)(H,70,75)(H,71,78)(H,72,79)(H,73,77)
• InChIKey: YNZJHLFHFNCZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-(1-{[1-({1-[({[1-({1-[(1-carbamoyl-2-phenylethyl)amino]-4-methylpentan-2-yl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)pentanediamide
• IUPAC Traditional name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-(1-{[1-({1-[({[1-({1-[(1-carbamoyl-2-phenylethyl)amino]-4-methylpentan-2-yl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)pentanediamide
• Synonyms: Restriction Endonuclease Buffer; Restriction Endonuclease Buffer SH

Database IDs

• PubChem SID: 162249646; 24891729
• PubChem CID: 5146820

CALCULATED PROPERTIES

• Acid pKa: 11.692027
• H Acceptors: 12
• H Donor: 14
• LogD (pH = 5.5): -5.4366994
• LogD (pH = 7.4): -1.5797431
• Log P: -0.2807084
• Molar Refractivity: 304.9241 cm^3
• Polarizability: 121.05327 Å^3
• Polar Surface Area: 388.19 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Concentration: 10 ×
• Description: 10× buffer contains 500 mM Tris-HCl, pH 7.5, 100 mM MgCl2, 1000 mM NaCl, 10 mM dithioerythreitol at 37 °C.