4-(2-{2-[(1-{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}propanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-4-carbamoylbutanamido}-3-carboxypropanamido)-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid

• ChemBase ID: 104382
• Molecular Formular: C73H115N23O26
• Molecular Mass: 1730.8327
• Monoisotopic Mass: 1729.83836092
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=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
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=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)CCCNC(=N)N)CCC(=O)N)C)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/C73H115N23O26/c1-35(2)29-47(93-67(116)49(34-97)85-56(103)33-83-60(109)39(75)30-37-13-15-38(98)16-14-37)71(120)96-28-8-12-51(96)69(118)89-42(18-22-53(77)100)62(111)87-40(9-4-5-25-74)61(110)84-36(3)59(108)86-41(17-21-52(76)99)63(112)91-45(10-6-26-82-73(80)81)70(119)95-27-7-11-50(95)68(117)90-43(19-23-54(78)101)64(113)92-46(32-58(106)107)66(115)88-44(20-24-57(104)105)65(114)94-48(72(121)122)31-55(79)102/h13-16,35-36,39-51,97-98H,4-12,17-34,74-75H2,1-3H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H,83,109)(H,84,110)(H,85,103)(H,86,108)(H,87,111)(H,88,115)(H,89,118)(H,90,117)(H,91,112)(H,92,113)(H,93,116)(H,94,114)(H,104,105)(H,106,107)(H,121,122)(H4,80,81,82)
• InChIKey: AFOPDNVNYNNKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[(1-{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}propanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-4-carbamoylbutanamido}-3-carboxypropanamido)-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-(2-{2-[(1-{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}propanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-4-carbamoylbutanamido}-3-carboxypropanamido)-4-[(2-carbamoyl-1-carboxyethyl)carbamoyl]butanoic acid
• Synonyms: des[Gly^77 ,His^78 ]-Ser^75,80-Myelin Basic Protein Bovine Fragment 68-84; MYELIN BASIC PROTEIN,Fragment 68-82; Des(Gly77,His78)-MYELIN BASIC PROTEIN FRAGMENT 68-84

Database IDs

• CAS Number: 98474-59-0
• PubChem SID: 162091694
• PubChem CID: 44134834

CALCULATED PROPERTIES

• Acid pKa: 2.7743406
• H Acceptors: 31
• H Donor: 26
• LogD (pH = 5.5): -19.68992
• LogD (pH = 7.4): -19.838314
• Log P: -19.689697
• Molar Refractivity: 428.6216 cm^3
• Polarizability: 163.83821 Å^3
• Polar Surface Area: 828.48 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02159975

Tyr-Gly-Ser-Leu-Pro-Gln-Lys-Ala-Gln-Arg-Pro-Gln-Asp-Glu-Asn
Purity: 95%
Species: Bovine

MP Biomedicals - 02155746

(des[Gly77,His78]-Ser75,80-Myelin Basic Protein Bovine Fragment 68-84) Guinea Pig (Tyr-Gly-Ser-Leu-Pro-Gln-Lys-Ser-Gln-Arg-Ser-Gln-Asp-Glu-Asn)

REFERENCES

• Mannie, M., et al., Proc. Natl. Acad. Sci. USA, 82 : 5515 (1985).
• Mannie, M., et al., Proc. Nat. Acad. Sci. USA, 82: 5515 (