pyridin-4-ylmethyl 2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)propanamido]propanamido}-3-(4-nitrophenyl)propanamido)-3-phenylpropanamido]-3-methylbutanamido}-4-methylpentanoate

• ChemBase ID: 104490
• Molecular Formular: C50H63N9O10
• Molecular Mass: 950.08952
• Monoisotopic Mass: 949.46978926
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)OCc1ccncc1
• Canonical SMILES: CC(CC(C(=O)OCc1ccncc1)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N)C)C)Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C
• InChI: InChI=1S/C50H63N9O10/c1-30(2)25-42(50(66)69-29-37-21-23-52-24-22-37)57-49(65)43(31(3)4)58-48(64)41(27-35-15-11-8-12-16-35)56-47(63)40(28-36-17-19-38(20-18-36)59(67)68)55-45(61)33(6)53-44(60)32(5)54-46(62)39(51)26-34-13-9-7-10-14-34/h7-24,30-33,39-43H,25-29,51H2,1-6H3,(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H,57,65)(H,58,64)
• InChIKey: GHSCHCKVTVGANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-4-ylmethyl 2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)propanamido]propanamido}-3-(4-nitrophenyl)propanamido)-3-phenylpropanamido]-3-methylbutanamido}-4-methylpentanoate
• IUPAC Traditional name: pyridin-4-ylmethyl 2-{2-[2-(2-{2-[2-(2-amino-3-phenylpropanamido)propanamido]propanamido}-3-(4-nitrophenyl)propanamido)-3-phenylpropanamido]-3-methylbutanamido}-4-methylpentanoate
• Synonyms: PHE-ALA-ALA-p-NITRO-PHE-PHE-VAL-LEU 4-PYRIDYLMETHYL ESTER

Database IDs

• CAS Number: 115389-04-3
• PubChem SID: 162092767
• PubChem CID: 4378739

CALCULATED PROPERTIES

• Polarizability: 99.39524 Å^3
• Polar Surface Area: 285.63 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false
• Acid pKa: 11.364247
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 1.6503876
• LogD (pH = 7.4): 3.4223845
• Log P: 3.9054382
• Molar Refractivity: 255.3574 cm^3

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156127

Substrate for cathepsin D.

REFERENCES

• Agarwal, N. and Rich, D., Anal. Biochem. , 130 : 158 (1983).