2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-carboxypropanamido}-4-methylpentanoic acid

• ChemBase ID: 130995
• Molecular Formular: C46H77N13O15S
• Molecular Mass: 1084.24668
• Monoisotopic Mass: 1083.53827983
• SMILES: CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(Cc1cnc[nH]1)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)CC(C)C)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]cnc1)N)CC(=O)O)CCSC)CC(=O)N
• InChI: InChI=1S/C46H77N13O15S/c1-22(2)14-29(41(68)56-32(19-36(63)64)44(71)58-33(46(73)74)15-23(3)4)57-45(72)37(24(5)6)59-40(67)27(10-8-9-12-47)52-42(69)30(17-34(49)60)55-39(66)28(11-13-75-7)53-43(70)31(18-35(61)62)54-38(65)26(48)16-25-20-50-21-51-25/h20-24,26-33,37H,8-19,47-48H2,1-7H3,(H2,49,60)(H,50,51)(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,56,68)(H,57,72)(H,58,71)(H,59,67)(H,61,62)(H,63,64)(H,73,74)
• InChIKey: MSFJEXCKZQTGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-carboxypropanamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-3-carboxypropanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-carboxypropanamido}-4-methylpentanoic acid
• Synonyms: Anti-inflammatory peptide 2; His-Asp-Met-Asn-Lys-Val-Leu-Asp-Leu; Antiflammin-2

Database IDs

• CAS Number: 118850-72-9
• MDL Number: MFCD00153576
• PubChem SID: 162225273; 24895545
• PubChem CID: 3612

CALCULATED PROPERTIES

• Acid pKa: 3.037268
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -10.867633
• LogD (pH = 7.4): -12.277503
• Log P: -10.45737
• Molar Refractivity: 267.1103 cm^3
• Polarizability: 105.32741 Å^3
• Polar Surface Area: 468.51 Å^2
• Rotatable Bonds: 37
• 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)
• Compostion: Peptide content, ~65%