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

• ChemBase ID: 153520
• Molecular Formular: C55H71N9O12
• Molecular Mass: 1050.20534
• Monoisotopic Mass: 1049.52221876
• SMILES: CC(C)CC(C(=O)OCc1ccncc1)NC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• 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)NC(=O)OC(C)(C)C)C)C)Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C
• InChI: InChI=1S/C55H71N9O12/c1-33(2)28-45(53(71)75-32-40-24-26-56-27-25-40)61-52(70)46(34(3)4)63-51(69)43(29-37-16-12-10-13-17-37)60-50(68)42(31-39-20-22-41(23-21-39)64(73)74)59-48(66)36(6)57-47(65)35(5)58-49(67)44(30-38-18-14-11-15-19-38)62-54(72)76-55(7,8)9/h10-27,33-36,42-46H,28-32H2,1-9H3,(H,57,65)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,62,72)(H,63,69)
• InChIKey: DDDZLWFGNQMCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-4-ylmethyl 2-{2-[2-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]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-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}propanamido)propanamido]-3-(4-nitrophenyl)propanamido}-3-phenylpropanamido)-3-methylbutanamido]-4-methylpentanoate
• Synonyms: Boc-Phe-Ala-Ala-p-Nitro-Phe-Phe-Val-Leu 4-hydroxymethylpyridine ester

Database IDs

• CAS Number: 86063-97-0
• MDL Number: MFCD00133642
• PubChem SID: 162247659
• PubChem CID: 3664276

CALCULATED PROPERTIES

• Acid pKa: 11.32506
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 5.2932897
• LogD (pH = 7.4): 5.3959618
• Log P: 5.3975353
• Molar Refractivity: 280.2304 cm^3
• Polarizability: 109.01277 Å^3
• Polar Surface Area: 297.94 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C55H71N9O12

DETAILS

Sigma Aldrich - B1644

Substrates
A substrate for continuous assay of cathepsin D.