31-amino-7-(3-carbamimidamidopropyl)-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-10,16-bis(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontane-4-carboxylic acid

• ChemBase ID: 105092
• Molecular Formular: C44H67N15O13S2
• Molecular Mass: 1078.22548
• Monoisotopic Mass: 1077.44841928
• SMILES: CC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)C(CO)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(N)CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)CNC1=O)C(C)C)C(=O)O
• Canonical SMILES: OCC1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(N)CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC1=O)Cc1ccc(cc1)O)C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C44H67N15O13S2/c1-21(2)34-41(69)51-16-33(63)58-35(22(3)4)42(70)54-27(6-5-11-49-44(46)47)38(66)57-31(43(71)72)19-74-73-18-26(45)36(64)55-29(13-24-14-48-20-52-24)39(67)56-30(17-60)37(65)50-15-32(62)53-28(40(68)59-34)12-23-7-9-25(61)10-8-23/h7-10,14,20-22,26-31,34-35,60-61H,5-6,11-13,15-19,45H2,1-4H3,(H,48,52)(H,50,65)(H,51,69)(H,53,62)(H,54,70)(H,55,64)(H,56,67)(H,57,66)(H,58,63)(H,59,68)(H,71,72)(H4,46,47,49)
• InChIKey: MIHUXUMZEJHQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 31-amino-7-(3-carbamimidamidopropyl)-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-10,16-bis(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontane-4-carboxylic acid
• IUPAC Traditional name: 31-amino-7-(3-carbamimidamidopropyl)-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(3H-imidazol-4-ylmethyl)-10,16-diisopropyl-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontane-4-carboxylic acid
• Synonyms: TRANSFORMING GROWTH FACTOR-α, Fragment 34-43; Transforming Growth Factor-α Fragment 34-43 Rat

Database IDs

• CAS Number: 97474-88-9
• MDL Number: MFCD00151765
• PubChem SID: 24900551; 162093581
• PubChem CID: 4054112

CALCULATED PROPERTIES

• Acid pKa: -0.9945981
• H Acceptors: 18
• H Donor: 17
• LogD (pH = 5.5): -10.64308
• LogD (pH = 7.4): -8.521194
• Log P: -8.146259
• Molar Refractivity: 278.1856 cm^3
• Polarizability: 104.212746 Å^3
• Polar Surface Area: 456.26 Å^2
• Rotatable Bonds: 12
• 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: rat ... Tgfa(24827)

Product Information

• Purity: ≥97% (HPLC); 97%
• Compostion: Peptide content, ~65%

DETAILS

MP Biomedicals - 02158758

Cys-His-Ser-Gly-Tyr-Val-Gly-Val-Arg-Cys
(Disulfide bridge: 34-43)
Purity: 97%
Species: Rat
Third disulfide loop fragment of TGF-α which competes with EGF for receptor binding and acts as an antagonist of EGF-induced mitogenesis. Antibod

Sigma Aldrich - T8661

Amino Acid Sequence
Cys-His-Ser-Gly-Tyr-Val-Gly-Val-Arg-Cys [Disulfide bridge: 1–10]