4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido}-3-carboxypropanamido)acetamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-phenylpropanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-4-methylpentanamido}-3-hydroxypropanamido)propanamido]hexanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-{[1-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}butanoic acid

• ChemBase ID: 131559
• Molecular Formular: C136H216N36O40
• Molecular Mass: 2995.38744
• Monoisotopic Mass: 2993.59745589
• SMILES: CCC(C)C(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)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(CC)C)C(=O)N)CC(C)C)CO)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]cnc1)N)C)CC(=O)O)Cc1ccccc1)CO)CC(=O)O)Cc1ccccc1)CO)CCCNC(=N)N)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CO)C
• InChI: InChI=1S/C136H216N36O40/c1-18-73(14)109(111(141)188)171-128(205)92(52-71(10)11)161-132(209)100(64-175)166-121(198)87(42-44-105(182)183)155-122(199)89(49-68(4)5)160-125(202)94(55-79-37-39-81(178)40-38-79)162-118(195)84(35-26-28-46-138)153-117(194)83(34-25-27-45-137)152-112(189)75(16)150-130(207)98(62-173)167-124(201)91(51-70(8)9)159-120(197)86(41-43-102(140)179)151-103(180)60-146-115(192)88(48-67(2)3)157-123(200)90(50-69(6)7)158-119(196)85(36-29-47-145-136(142)143)154-131(208)99(63-174)168-126(203)93(53-77-30-21-19-22-31-77)163-127(204)97(58-107(186)187)164-133(210)101(65-176)169-135(212)110(76(17)177)172-129(206)95(54-78-32-23-20-24-33-78)165-134(211)108(72(12)13)170-104(181)61-147-116(193)96(57-106(184)185)156-113(190)74(15)149-114(191)82(139)56-80-59-144-66-148-80/h19-24,30-33,37-40,59,66-76,82-101,108-110,173-178H,18,25-29,34-36,41-58,60-65,137-139H2,1-17H3,(H2,140,179)(H2,141,188)(H,144,148)(H,146,192)(H,147,193)(H,149,191)(H,150,207)(H,151,180)(H,152,189)(H,153,194)(H,154,208)(H,155,199)(H,156,190)(H,157,200)(H,158,196)(H,159,197)(H,160,202)(H,161,209)(H,162,195)(H,163,204)(H,164,210)(H,165,211)(H,166,198)(H,167,201)(H,168,203)(H,169,212)(H,170,181)(H,171,205)(H,172,206)(H,182,183)(H,184,185)(H,186,187)(H4,142,143,145)
• InChIKey: HVIBDEARFMWSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido}-3-carboxypropanamido)acetamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-phenylpropanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-4-methylpentanamido}-3-hydroxypropanamido)propanamido]hexanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-{[1-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]propanamido}-3-carboxypropanamido)acetamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-phenylpropanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-4-methylpentanamido}-3-hydroxypropanamido)propanamido]hexanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-{[1-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}butanoic acid
• Synonyms: His-Ala-Asp-Gly-Val-Phe-Thr-Ser-Asp-Phe-Ser-Arg-Leu-Leu-Gly-Gln-Leu-Ser-Ala-Lys-Lys-Tyr-Leu-Glu-Ser-Leu-Ile-NH2; PHI-27 porcine

Database IDs

• CAS Number: 80458-29-3
• MDL Number: MFCD00133765
• PubChem SID: 24898903; 162225837
• PubChem CID: 16133277

CALCULATED PROPERTIES

• Acid pKa: 3.0168962
• H Acceptors: 47
• H Donor: 44
• LogD (pH = 5.5): -21.610136
• LogD (pH = 7.4): -19.568245
• Log P: -19.117207
• Molar Refractivity: 763.0852 cm^3
• Polarizability: 295.42047 Å^3
• Polar Surface Area: 1244.7 Å^2
• Rotatable Bonds: 101
• 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: ≥85% (HPLC)