4-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-({1-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]hexanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-3-carboxypropanamido}-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid

• ChemBase ID: 132259
• Molecular Formular: C71H113N23O28
• Molecular Mass: 1736.79422
• Monoisotopic Mass: 1735.81254009
• SMILES: CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)CCC(=O)O)CC(=O)O)CCC(=O)N)CO)CCCNC(=N)N)CCC(=O)N)CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CO)CC(C)C)CCC(=O)N
• InChI: InChI=1S/C71H113N23O28/c1-33(2)25-44(90-65(116)46(30-95)82-54(103)29-81-57(108)36(73)26-34-10-12-35(98)13-11-34)69(120)94-24-6-9-49(94)68(119)88-41(16-20-52(76)101)61(112)83-37(7-3-4-22-72)58(109)92-47(31-96)66(117)86-39(14-18-50(74)99)60(111)84-38(8-5-23-80-71(78)79)59(110)93-48(32-97)67(118)87-40(15-19-51(75)100)62(113)89-43(28-56(106)107)64(115)85-42(17-21-55(104)105)63(114)91-45(70(121)122)27-53(77)102/h10-13,33,36-49,95-98H,3-9,14-32,72-73H2,1-2H3,(H2,74,99)(H2,75,100)(H2,76,101)(H2,77,102)(H,81,108)(H,82,103)(H,83,112)(H,84,111)(H,85,115)(H,86,117)(H,87,118)(H,88,119)(H,89,113)(H,90,116)(H,91,114)(H,92,109)(H,93,110)(H,104,105)(H,106,107)(H,121,122)(H4,78,79,80)
• InChIKey: ROVJYNCPHLNVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-({1-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]hexanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-3-carboxypropanamido}-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-({1-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-4-carbamoylbutanamido]hexanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-3-carboxypropanamido}-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid
• Synonyms: des-Gly77, des-His78-Myelin Basic Protein Bovine fragment 68-84; Myelin Basic Protein Guinea Pig Fragment 68-82

Database IDs

• CAS Number: 98474-59-0
• MDL Number: MFCD00076871
• PubChem SID: 162226536; 24896869
• PubChem CID: 16132584

CALCULATED PROPERTIES

• Acid pKa: 2.7743404
• H Acceptors: 33
• H Donor: 29
• LogD (pH = 5.5): -22.056406
• LogD (pH = 7.4): -22.2048
• Log P: -22.056183
• Molar Refractivity: 424.0199 cm^3
• Polarizability: 162.28113 Å^3
• Polar Surface Area: 877.73 Å^2
• Rotatable Bonds: 59
• 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 - M5167

Amino Acid Sequence
Tyr-Gly-Ser-Leu-Pro-Gln-Lys-Ser-Gln-Arg-Ser-Gln-Asp-Glu-Asn
Biochem/physiol Actions
Myelin basic protein fragment that induces experimental allergic encephalomyelitis.
Linkage
Similar to M 3755, but produced by Sigma.

Sigma Aldrich - M3630

Amino Acid Sequence
Tyr-Gly-Ser-Leu-Pro-Gln-Lys-Ser-Gln-Arg-Ser-Gln-Asp-Glu-Asn
Biochem/physiol Actions
Myelin basic protein fragment that induces experimental allergic encephalomyelitis.

Sigma Aldrich - M3755

Amino Acid Sequence
Tyr-Gly-Ser-Leu-Pro-Gln-Lys-Ser-Gln-Arg-Ser-Gln-Asp-Glu-Asn
Biochem/physiol Actions
Myelin basic protein fragment that induces experimental allergic encephalomyelitis.