1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 106024
• Molecular Formular: C49H56ClN9O7
• Molecular Mass: 918.47804
• Monoisotopic Mass: 917.39912286
• SMILES: Cl.COc1cc(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)c2ccccc2)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(NC(=O)c2ccccc2)CCCNC(=N)N)Cc2ccccc2)cc2c1cccc2.Cl
• InChI: InChI=1S/C49H55N9O7.ClH/c1-65-42-30-36(29-35-21-11-12-22-37(35)42)54-47(63)41-24-14-26-58(41)48(64)40(28-33-17-7-3-8-18-33)57-46(62)39(27-32-15-5-2-6-16-32)55-43(59)31-53-45(61)38(23-13-25-52-49(50)51)56-44(60)34-19-9-4-10-20-34;/h2-12,15-22,29-30,38-41H,13-14,23-28,31H2,1H3,(H,53,61)(H,54,63)(H,55,59)(H,56,60)(H,57,62)(H4,50,51,52);1H
• InChIKey: LTGJIVHMTLXCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 1-[2-(2-{2-[5-carbamimidamido-2-(phenylformamido)pentanamido]acetamido}-3-phenylpropanamido)-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: Benzoyl-Arg-Gly-Phe-Phe-Pro-4M βNA; CATHEPSIN D SUBSTRATE I HYDROCHLORIDE

Database IDs

• PubChem SID: 162105361
• PubChem CID: 44134615

CALCULATED PROPERTIES

• Acid pKa: 11.583362
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 0.90526396
• LogD (pH = 7.4): 0.9105469
• Log P: 2.8361375
• Molar Refractivity: 256.8509 cm^3
• Polarizability: 95.26267 Å^3
• Polar Surface Area: 236.94 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02195955

Hydrochloride
Purity: >98%
Substrate for the quantitative determination of cathepsin D.