4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid

• ChemBase ID: 133944
• Molecular Formular: C56H88N16O14
• Molecular Mass: 1209.39672
• Monoisotopic Mass: 1208.66659158
• SMILES: CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(CCCC)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)c1ccccc1N
• Canonical SMILES: CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCC)C)CCC(=O)O)Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c1ccccc1N)CCCCN)C)CCCNC(=N)N
• InChI: InChI=1S/C56H88N16O14/c1-7-9-18-38(46(59)75)65-47(76)32(5)64-51(80)42(26-27-44(73)74)68-54(83)43(30-34-22-24-35(25-23-34)72(85)86)70-52(81)39(19-10-8-2)69-55(84)45(31(3)4)71-53(82)41(21-15-29-62-56(60)61)66-48(77)33(6)63-50(79)40(20-13-14-28-57)67-49(78)36-16-11-12-17-37(36)58/h11-12,16-17,22-25,31-33,38-43,45H,7-10,13-15,18-21,26-30,57-58H2,1-6H3,(H2,59,75)(H,63,79)(H,64,80)(H,65,76)(H,66,77)(H,67,78)(H,68,83)(H,69,84)(H,70,81)(H,71,82)(H,73,74)(H4,60,61,62)
• InChIKey: BXBJVWUVNVSLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid
• Synonyms: Anthranilyl-Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle amide

Database IDs

• CAS Number: 141223-69-0
• MDL Number: MFCD00133100
• PubChem SID: 24890447; 162228221
• PubChem CID: 11980380

CALCULATED PROPERTIES

• Acid pKa: 2.6903336
• H Acceptors: 19
• H Donor: 16
• LogD (pH = 5.5): -4.9451
• LogD (pH = 7.4): -4.519758
• Log P: -2.118567
• Molar Refractivity: 325.4331 cm^3
• Polarizability: 121.17658 Å^3
• Polar Surface Area: 502.05 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)

DETAILS

Sigma Aldrich - A0686

Substrates
HIV protease substrate.