3-amino-3-[(1-{[1-({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]propanoic acid

• ChemBase ID: 134313
• Molecular Formular: C49H62N10O13S2
• Molecular Mass: 1063.20578
• Monoisotopic Mass: 1062.39392409
• SMILES: CSCCC(C(=O)NCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccc(cc1)O)CCSC
• InChI: InChI=1S/C49H62N10O13S2/c1-73-18-16-34(55-47(70)37(21-28-12-14-30(60)15-13-28)58-44(67)32(50)23-41(62)63)45(68)53-26-40(61)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(71)56-35(17-19-74-2)46(69)59-39(24-42(64)65)49(72)57-36(43(51)66)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,60H,16-24,26,50H2,1-2H3,(H2,51,66)(H,53,68)(H,54,61)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,69)(H,62,63)(H,64,65)
• InChIKey: OIXQINQYMGNCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[(1-{[1-({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[(1-{[1-({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]propanoic acid
• Synonyms: CCK-8, non-sulfated; Cholecystokinin (CCK) Fragment 26-33 Amide, Non-sulfated

Database IDs

• CAS Number: 25679-24-7
• MDL Number: MFCD00076488
• PubChem SID: 24892546; 162228590
• PubChem CID: 5056754

CALCULATED PROPERTIES

• Acid pKa: 3.2364352
• H Acceptors: 14
• H Donor: 13
• LogD (pH = 5.5): -4.811789
• LogD (pH = 7.4): -6.4713073
• Log P: -3.5705848
• Molar Refractivity: 272.08 cm^3
• Polarizability: 107.24326 Å^3
• Polar Surface Area: 383.43 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

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: human ... CCK(885)

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - C152

Amino Acid Sequence
Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2

Sigma Aldrich - C2901

Amino Acid Sequence
Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2
Biochem/physiol Actions
Biologically inactive form of CCK-8; CCKB/gastrin receptor agonist that has no activity at the CCKA receptor.