4-({1-[2-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[1-({[(1-{[1-(2-{[1-({5-amino-1-[({[1-({1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]pentyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-2-carboxyethyl}carbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}carbamoyl)-4-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}butanoic acid

• ChemBase ID: 155336
• Molecular Formular: C141H207N31O35S
• Molecular Mass: 2928.40398
• Monoisotopic Mass: 2926.50915848
• SMILES: CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CC(C)C)C(C)C)CCCCN)CO)C(O)C)CCSC)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(C(C)C)N)CCC(=O)N)Cc1ccc(cc1)O)CCC(=O)O)Cc1[nH]cnc1)CC(=O)O)CCCCN)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C141H207N31O35S/c1-77(2)63-97(157-128(193)100(66-84-33-18-14-19-34-84)159-122(187)93(39-24-27-58-144)154-130(195)102(71-114(182)183)161-132(197)107-40-28-59-170(107)139(204)104(70-88-72-147-76-150-88)164-124(189)95(52-54-113(180)181)156-137(202)117(81(9)10)168-134(199)109-42-29-60-171(109)138(203)103(68-86-43-47-89(175)48-44-86)163-123(188)94(51-53-110(145)177)155-135(200)115(146)79(5)6)126(191)153-92(38-23-26-57-143)121(186)158-99(65-83-31-16-13-17-32-83)120(185)149-73-111(178)151-96(55-62-208-12)125(190)169-118(82(11)174)140(205)172-61-30-41-108(172)133(198)166-106(75-173)131(196)152-91(37-22-25-56-142)119(184)148-74-112(179)167-116(80(7)8)136(201)162-98(64-78(3)4)127(192)160-101(67-85-35-20-15-21-36-85)129(194)165-105(141(206)207)69-87-45-49-90(176)50-46-87/h13-21,31-36,43-50,72,76-82,91-109,115-118,173-176H,22-30,37-42,51-71,73-75,142-144,146H2,1-12H3,(H2,145,177)(H,147,150)(H,148,184)(H,149,185)(H,151,178)(H,152,196)(H,153,191)(H,154,195)(H,155,200)(H,156,202)(H,157,193)(H,158,186)(H,159,187)(H,160,192)(H,161,197)(H,162,201)(H,163,188)(H,164,189)(H,165,194)(H,166,198)(H,167,179)(H,168,199)(H,169,190)(H,180,181)(H,182,183)(H,206,207)
• InChIKey: OVSVDLZVCMFSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[1-({[(1-{[1-(2-{[1-({5-amino-1-[({[1-({1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]pentyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-2-carboxyethyl}carbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}carbamoyl)-4-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}butanoic acid
• IUPAC Traditional name: 4-({1-[2-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[1-({[(1-{[1-(2-{[1-({5-amino-1-[({[1-({1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]pentyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamoyl]-2-carboxyethyl}carbamoyl)pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl}carbamoyl)-4-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}butanoic acid
• Synonyms: Valosin Porcine; Peptide VQY; Val-Gln-Tyr-Pro-Val-Glu-His-Pro-Asp-Lys-Phe-Leu-Lys-Phe-Gly-Met-Thr-Pro-Ser-Lys-Gly-Val-Leu-Phe-Tyr

Database IDs

• CAS Number: 99510-37-9
• MDL Number: MFCD00133919
• PubChem SID: 162249474; 24900761
• PubChem CID: 16133217

CALCULATED PROPERTIES

• Acid pKa: 2.988707
• H Acceptors: 40
• H Donor: 34
• LogD (pH = 5.5): -15.138081
• LogD (pH = 7.4): -12.989198
• Log P: -12.193401
• Molar Refractivity: 754.6368 cm^3
• Polarizability: 295.8232 Å^3
• Polar Surface Area: 1040.7 Å^2
• Rotatable Bonds: 90
• 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: pig ... VCP(397524)

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C141H207N31O35S

DETAILS

Sigma Aldrich - V6505

Biochem/physiol Actions
Stimulates pancreatic secretion.