7-(3-carbamimidamidopropyl)-31-acetamido-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-carboxamide

• ChemBase ID: 131193
• Molecular Formular: C46H70N16O13S2
• Molecular Mass: 1119.2774
• Monoisotopic Mass: 1118.47496838
• SMILES: CC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)C)Cc1ccc(cc1)O)CO)Cc1cnc[nH]1)NC(=O)C)C(=O)N)CCCNC(=N)N
• Canonical SMILES: OCC1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(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)N)NC(=O)C
• InChI: InChI=1S/C46H70N16O13S2/c1-22(2)36-44(74)53-17-35(67)61-37(23(3)4)45(75)57-28(7-6-12-51-46(48)49)40(70)60-32(38(47)68)19-76-77-20-33(55-24(5)64)43(73)58-30(14-26-15-50-21-54-26)41(71)59-31(18-63)39(69)52-16-34(66)56-29(42(72)62-36)13-25-8-10-27(65)11-9-25/h8-11,15,21-23,28-33,36-37,63,65H,6-7,12-14,16-20H2,1-5H3,(H2,47,68)(H,50,54)(H,52,69)(H,53,74)(H,55,64)(H,56,66)(H,57,75)(H,58,73)(H,59,71)(H,60,70)(H,61,67)(H,62,72)(H4,48,49,51)
• InChIKey: AXWMEVUCUFITEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-carbamimidamidopropyl)-31-acetamido-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-carboxamide
• IUPAC Traditional name: 7-(3-carbamimidamidopropyl)-31-acetamido-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-carboxamide
• Synonyms: Acetyl-Cys-His-Ser-Gly-Tyr-Val-Gly-Ala-Arg-Cys-NHEt [Disulfide bridge: 34–43]; N-Acetyl-Transforming Growth Factor-α ethylamide fragment 34-43

Database IDs

• CAS Number: 97505-76-5
• MDL Number: MFCD00133571
• PubChem SID: 162225471
• PubChem CID: 4168452

CALCULATED PROPERTIES

• Acid pKa: 9.496006
• H Acceptors: 17
• H Donor: 17
• LogD (pH = 5.5): -10.286251
• LogD (pH = 7.4): -9.542856
• Log P: -7.8318686
• Molar Refractivity: 289.4516 cm^3
• Polarizability: 108.288864 Å^3
• Polar Surface Area: 465.13 Å^2
• Rotatable Bonds: 13
• 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