4-amino-N-(2-{2-[(1-{[1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)benzamide

• ChemBase ID: 105992
• Molecular Formular: C23H34N6O6
• Molecular Mass: 490.55266
• Monoisotopic Mass: 490.25398284
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)NC(C)C(=O)NO
• Canonical SMILES: ONC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc(cc1)N)CC(C)C)C
• InChI: InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)
• InChIKey: WWHUHFFMOPIVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-{2-[(1-{[1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)benzamide
• IUPAC Traditional name: 4-amino-N-(2-{2-[(1-{[1-(hydroxycarbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)benzamide
• Synonyms: MMP Inhibitor I; 4-Abz-Gly-Pro-D-Leu-D-Ala-NHOH; MATRIX METALLOPROTEINASE INHIBITOR I; p-AMINOBENZOYL-GLY-PRO-D-LEU-D-ALA-HYDROXAMIC ACID

Database IDs

• CAS Number: 124168-73-6
• PubChem SID: 162088998
• PubChem CID: 4648

CALCULATED PROPERTIES

• Acid pKa: 8.725173
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.1988887
• LogD (pH = 7.4): -1.2162862
• Log P: -1.1962861
• Molar Refractivity: 127.6598 cm^3
• Polarizability: 48.637962 Å^3
• Polar Surface Area: 182.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C; 2-8°C

Product Information

• Purity: ≥98%; 97%

DETAILS

MP Biomedicals - 02195664

Purity: 97%
Broad spectrum protease inhibitor against human matrix metalloproteinase, collagenase, gelatinase and stromelysin.

MP Biomedicals - 02196018

Purity: >98%
Human matrix metalloproteinse inhibitor.