3-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(2-{2-[2-(2-{2-acetamido-3-[4-(sulfooxy)phenyl]propanamido}-4-(methylsulfanyl)butanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)propanoic acid sodium

• ChemBase ID: 133174
• Molecular Formular: C47H59N9NaO14S3
• Molecular Mass: 1093.20803
• Monoisotopic Mass: 1092.32412989
• SMILES: CC(=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)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N.[Na]
• Canonical SMILES: CSCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)C.[Na]
• InChI: InChI=1S/C47H59N9O14S3.Na/c1-27(57)51-37(22-29-13-15-31(16-14-29)70-73(67,68)69)45(64)53-34(17-19-71-2)43(62)50-26-40(58)52-38(23-30-25-49-33-12-8-7-11-32(30)33)46(65)54-35(18-20-72-3)44(63)56-39(24-41(59)60)47(66)55-36(42(48)61)21-28-9-5-4-6-10-28;/h4-16,25,34-39,49H,17-24,26H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,59,60)(H,67,68,69)
• InChIKey: DKZJALNFRYQQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(2-{2-[2-(2-{2-acetamido-3-[4-(sulfooxy)phenyl]propanamido}-4-(methylsulfanyl)butanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)propanoic acid sodium
• IUPAC Traditional name: 3-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(2-{2-[2-(2-{2-acetamido-3-[4-(sulfooxy)phenyl]propanamido}-4-(methylsulfanyl)butanamido)acetamido]-3-(1H-indol-3-yl)propanamido}-4-(methylsulfanyl)butanamido)propanoic acid sodium
• Synonyms: Acetyl-Tyr[SO3H]-Met-Gly-Trp-Met-Asp-Phe-NH2; Acetyl-[Tyr(SO3H)27]-Cholecystokinin fragment 27-33 Amide

Database IDs

• CAS Number: 77275-51-5
• MDL Number: MFCD00133565
• PubChem SID: 162227451; 24893167
• PubChem CID: 16219186

CALCULATED PROPERTIES

• Acid pKa: -2.0350945
• H Acceptors: 13
• H Donor: 11
• LogD (pH = 5.5): -4.2942452
• LogD (pH = 7.4): -5.942422
• Log P: -0.40477827
• Molar Refractivity: 268.1828 cm^3
• Polarizability: 106.25261 Å^3
• Polar Surface Area: 363.48 Å^2
• Rotatable Bonds: 30
• 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: ≥95% (HPLC)