3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl)carbamoyl]-3-acetamidopropanoic acid

• ChemBase ID: 132736
• Molecular Formular: C38H50N8O13S3
• Molecular Mass: 923.0444
• Monoisotopic Mass: 922.2659467
• SMILES: CC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccc(cc1)OS(=O)(=O)O
• InChI: InChI=1S/C38H50N8O13S3/c1-21(47)42-31(18-33(49)50)38(55)46-29(16-22-8-10-24(11-9-22)59-62(56,57)58)36(53)45-28(13-15-61-3)35(52)41-20-32(48)43-30(37(54)44-27(34(39)51)12-14-60-2)17-23-19-40-26-7-5-4-6-25(23)26/h4-11,19,27-31,40H,12-18,20H2,1-3H3,(H2,39,51)(H,41,52)(H,42,47)(H,43,48)(H,44,54)(H,45,53)(H,46,55)(H,49,50)(H,56,57,58)
• InChIKey: CAZXCDOBKJYAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl)carbamoyl]-3-acetamidopropanoic acid
• IUPAC Traditional name: 3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl)carbamoyl]-3-acetamidopropanoic acid
• Synonyms: Acetyl-[Tyr(SO3H)27]-Cholecystokinin fragment 26-31 Amide

Database IDs

• CAS Number: 89911-65-9
• MDL Number: MFCD00133564
• PubChem SID: 162227013; 24892532
• PubChem CID: 4201864

CALCULATED PROPERTIES

• Acid pKa: -2.0350945
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -5.457719
• LogD (pH = 7.4): -7.087608
• Log P: -1.5245856
• Molar Refractivity: 226.2664 cm^3
• Polarizability: 89.97339 Å^3
• Polar Surface Area: 334.38 Å^2
• Rotatable Bonds: 26
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - C2795

Amino Acid Sequence
Acetyl-Asp-Tyr[SO3H]-Met-Gly-Trp-Met-NH2