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

• ChemBase ID: 131415
• Molecular Formular: C32H41N7O7S
• Molecular Mass: 667.77564
• Monoisotopic Mass: 667.27881769
• SMILES: CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCN
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCN
• InChI: InChI=1S/C32H41N7O7S/c1-47-14-12-23(37-31(45)25(36-27(40)11-13-33)16-20-18-35-22-10-6-5-9-21(20)22)30(44)39-26(17-28(41)42)32(46)38-24(29(34)43)15-19-7-3-2-4-8-19/h2-10,18,23-26,35H,11-17,33H2,1H3,(H2,34,43)(H,36,40)(H,37,45)(H,38,46)(H,39,44)(H,41,42)
• InChIKey: MOWCPYGCIKKUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-aminopropanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-{2-[2-(3-aminopropanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• Synonyms: des-Boc-Pentagastrin; β-Ala-Trp-Met-Asp-Phe amide acetate salt

Database IDs

• CAS Number: 21880-05-7
• PubChem SID: 162225693
• PubChem CID: 71308441

CALCULATED PROPERTIES

• Acid pKa: 3.6962605
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -2.710452
• LogD (pH = 7.4): -2.7125041
• Log P: -2.7068346
• Molar Refractivity: 175.1632 cm^3
• Polarizability: 69.45888 Å^3
• Polar Surface Area: 238.6 Å^2
• Rotatable Bonds: 19
• 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