4-carbamoyl-2-[2-(2-{4-carboxy-2-[4-carboxy-2-({1-[2-(4-carboxy-2-{4-carboxy-2-[2-(3-carboxy-2-acetamidopropanamido)-3-phenylpropanamido]butanamido}butanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)butanamido]butanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]butanoic acid

• ChemBase ID: 133002
• Molecular Formular: C66H92N12O25
• Molecular Mass: 1453.50208
• Monoisotopic Mass: 1452.6296565
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C
• Canonical SMILES: CCC(C(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C66H92N12O25/c1-6-34(4)55(77-59(95)42(22-27-53(88)89)70-56(92)39(19-24-50(82)83)71-61(97)45(30-36-11-8-7-9-12-36)76-63(99)47(32-54(90)91)68-35(5)79)65(101)78-28-10-13-48(78)64(100)72-41(21-26-52(86)87)57(93)69-40(20-25-51(84)85)58(94)75-46(31-37-14-16-38(80)17-15-37)62(98)74-44(29-33(2)3)60(96)73-43(66(102)103)18-23-49(67)81/h7-9,11-12,14-17,33-34,39-48,55,80H,6,10,13,18-32H2,1-5H3,(H2,67,81)(H,68,79)(H,69,93)(H,70,92)(H,71,97)(H,72,100)(H,73,96)(H,74,98)(H,75,94)(H,76,99)(H,77,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)
• InChIKey: IEAUQSWIFZNYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[2-(2-{4-carboxy-2-[4-carboxy-2-({1-[2-(4-carboxy-2-{4-carboxy-2-[2-(3-carboxy-2-acetamidopropanamido)-3-phenylpropanamido]butanamido}butanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)butanamido]butanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[2-(2-{4-carboxy-2-[4-carboxy-2-({1-[2-(4-carboxy-2-{4-carboxy-2-[2-(3-carboxy-2-acetamidopropanamido)-3-phenylpropanamido]butanamido}butanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)butanamido]butanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]butanoic acid
• Synonyms: Ac-Hirudin Fragment 55-65 non-sulfated

Database IDs

• CAS Number: 113274-57-0
• MDL Number: MFCD00076569
• PubChem SID: 162227279; 24895839
• PubChem CID: 16133115

CALCULATED PROPERTIES

• Acid pKa: 3.2165055
• H Acceptors: 25
• H Donor: 18
• LogD (pH = 5.5): -12.536318
• LogD (pH = 7.4): -22.427958
• Log P: -3.4716358
• Molar Refractivity: 350.9029 cm^3
• Polarizability: 137.62566 Å^3
• Polar Surface Area: 598.43 Å^2
• Rotatable Bonds: 46
• 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 - H9019

Amino Acid Sequence
Acetyl-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-Gln