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-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-3-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: 131536
• Molecular Formular: C136H216N36O41
• Molecular Mass: 3011.38684
• Monoisotopic Mass: 3009.59237051
• 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(C(C)CC)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(Cc1ccc(cc1)O)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(C(CC)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)Cc1ccc(cc1)O)CO)CCCNC(=N)N)CC(C)C)CC(C)C)CCC(=O)N)CO)C
• InChI: InChI=1S/C136H216N36O41/c1-18-71(13)108(111(141)189)170-127(205)91(51-69(9)10)160-131(209)99(63-175)165-120(198)87(42-44-104(183)184)155-122(200)89(49-67(5)6)159-124(202)92(53-77-33-37-80(178)38-34-77)161-118(196)84(31-24-26-46-138)153-117(195)83(30-23-25-45-137)152-112(190)74(16)150-129(207)97(61-173)167-134(212)109(72(14)19-2)171-121(199)86(41-43-101(140)180)151-102(181)59-146-115(193)88(48-66(3)4)157-123(201)90(50-68(7)8)158-119(197)85(32-27-47-145-136(142)143)154-130(208)98(62-174)166-125(203)93(54-78-35-39-81(179)40-36-78)162-126(204)96(57-106(187)188)163-132(210)100(64-176)168-135(213)110(75(17)177)172-128(206)94(52-76-28-21-20-22-29-76)164-133(211)107(70(11)12)169-103(182)60-147-116(194)95(56-105(185)186)156-113(191)73(15)149-114(192)82(139)55-79-58-144-65-148-79/h20-22,28-29,33-40,58,65-75,82-100,107-110,173-179H,18-19,23-27,30-32,41-57,59-64,137-139H2,1-17H3,(H2,140,180)(H2,141,189)(H,144,148)(H,146,193)(H,147,194)(H,149,192)(H,150,207)(H,151,181)(H,152,190)(H,153,195)(H,154,208)(H,155,200)(H,156,191)(H,157,201)(H,158,197)(H,159,202)(H,160,209)(H,161,196)(H,162,204)(H,163,210)(H,164,211)(H,165,198)(H,166,203)(H,167,212)(H,168,213)(H,169,182)(H,170,205)(H,171,199)(H,172,206)(H,183,184)(H,185,186)(H,187,188)(H4,142,143,145)
• InChIKey: XMZALCKNICOABK-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-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-3-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-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-3-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-Tyr-Ser-Arg-Leu-Leu-Gly-Gln-Ile-Ser-Ala-Lys-Lys-Tyr-Leu-Glu-Ser-Leu-Ile-NH2; PHI-27 from rat

Database IDs

• CAS Number: 96849-38-6
• MDL Number: MFCD00133764
• PubChem SID: 24898540; 162225814
• PubChem CID: 16133275

CALCULATED PROPERTIES

• Acid pKa: 3.0019991
• H Acceptors: 48
• H Donor: 45
• LogD (pH = 5.5): -21.83538
• LogD (pH = 7.4): -19.793854
• Log P: -19.342821
• Molar Refractivity: 764.9891 cm^3
• Polarizability: 296.07816 Å^3
• Polar Surface Area: 1264.93 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

Pharmacology Properties

• Gene Information: rat ... Gpi(292804)