4-{2-[2-({1-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-phenylpropanamido]-4-carbamoylbutanamido}propanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-[(1-carboxyethyl)carbamoyl]butanoic acid

• ChemBase ID: 133443
• Molecular Formular: C55H82N14O16
• Molecular Mass: 1195.32378
• Monoisotopic Mass: 1194.60332261
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)N)Cc1ccccc1)CCC(=O)N)C)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C55H82N14O16/c1-28(2)25-38(49(79)63-35(13-9-23-60-55(58)59)48(78)64-37(20-22-43(73)74)47(77)62-30(4)54(84)85)66-51(81)41-14-10-24-69(41)53(83)40(27-33-15-17-34(71)18-16-33)68-45(75)29(3)61-46(76)36(19-21-42(56)72)65-50(80)39(26-32-11-7-6-8-12-32)67-52(82)44(57)31(5)70/h6-8,11-12,15-18,28-31,35-41,44,70-71H,9-10,13-14,19-27,57H2,1-5H3,(H2,56,72)(H,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,81)(H,67,82)(H,68,75)(H,73,74)(H,84,85)(H4,58,59,60)
• InChIKey: GNKMMPBLQYIPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-({1-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-phenylpropanamido]-4-carbamoylbutanamido}propanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-[(1-carboxyethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-{2-[2-({1-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-phenylpropanamido]-4-carbamoylbutanamido}propanamido)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-[(1-carboxyethyl)carbamoyl]butanoic acid
• Synonyms: H-Thr-Phe-Gln-Ala-Tyr-Pro-Leu-Arg-Glu-Ala-OH; Thr-Phe-Gln-Ala-Tyr-Pro-Leu-Arg-Glu-Ala

Database IDs

• CAS Number: 117592-22-0
• MDL Number: MFCD00076836
• PubChem SID: 162227720; 24900562
• PubChem CID: 3263412

CALCULATED PROPERTIES

• Acid pKa: 3.0441763
• H Acceptors: 20
• H Donor: 17
• LogD (pH = 5.5): -7.8312917
• LogD (pH = 7.4): -8.01523
• Log P: -7.833068
• Molar Refractivity: 311.5468 cm^3
• Polarizability: 117.64782 Å^3
• Polar Surface Area: 499.18 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - T8786

Substrates
Retroviral protease substrate