(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]hexanoic acid

• ChemBase ID: 131613
• Molecular Formular: C84H120N28O27
• Molecular Mass: 1954.023
• Monoisotopic Mass: 1952.88777072
• SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)CCC(=O)O)Cc1ccccc1)CCCNC(=N)N)Cc1nc[nH]c1)CC(=O)O)CO)CCC(=O)N)Cc1nc[nH]c1)Cc1nc[nH]c1)CCC(=O)N
• InChI: InChI=1S/C84H120N28O27/c1-41(2)68(82(137)110-59(30-47-35-93-40-98-47)80(135)108-57(28-45-33-91-38-96-45)78(133)103-51(18-21-62(87)115)73(128)105-54(83(138)139)12-7-8-24-85)112-75(130)52(19-22-63(88)116)104-76(131)55(27-44-14-16-48(114)17-15-44)100-64(117)36-95-71(126)61(37-113)111-81(136)60(32-67(122)123)109-79(134)58(29-46-34-92-39-97-46)107-72(127)50(13-9-25-94-84(89)90)102-77(132)56(26-43-10-5-4-6-11-43)106-74(129)53(20-23-65(118)119)101-69(124)42(3)99-70(125)49(86)31-66(120)121/h4-6,10-11,14-17,33-35,38-42,49-61,68,113-114H,7-9,12-13,18-32,36-37,85-86H2,1-3H3,(H2,87,115)(H2,88,116)(H,91,96)(H,92,97)(H,93,98)(H,95,126)(H,99,125)(H,100,117)(H,101,124)(H,102,132)(H,103,133)(H,104,131)(H,105,128)(H,106,129)(H,107,127)(H,108,135)(H,109,134)(H,110,137)(H,111,136)(H,112,130)(H,118,119)(H,120,121)(H,122,123)(H,138,139)(H4,89,90,94)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,68-/m0/s1
• InChIKey: BAJSMSBUNHRDLE-GXMMQULOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]hexanoic acid
• Synonyms: Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Gln-Val-His-His-Gln-Lys; [Gln11]-Amyloid β-Protein fragment 1-16

Database IDs

• CAS Number: 133605-53-5
• MDL Number: MFCD00133077
• PubChem SID: 162225890
• PubChem CID: 71308456

CALCULATED PROPERTIES

• Acid pKa: 2.8363564
• H Acceptors: 35
• H Donor: 31
• LogD (pH = 5.5): -21.050512
• LogD (pH = 7.4): -22.045732
• Log P: -20.744764
• Molar Refractivity: 487.035 cm^3
• Polarizability: 186.0289 Å^3
• Polar Surface Area: 912.32 Å^2
• Rotatable Bonds: 64
• 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

Pharmacology Properties

• Gene Information: human ... APP(351)

Product Information

• Purity: ≥97% (HPLC)