4-[(1-{[1-({5-amino-1-[(1-carboxy-2-phenylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)carbamoyl]-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid

• ChemBase ID: 105351
• Molecular Formular: C40H55N9O11S
• Molecular Mass: 869.9834
• Monoisotopic Mass: 869.37417463
• SMILES: CS(=O)(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCS(=O)(=O)C)N)CCC(=O)O)Cc1nc[nH]c1)Cc1ccccc1
• InChI: InChI=1S/C40H55N9O11S/c1-61(59,60)19-17-28(42)35(52)45-30(15-16-34(50)51)37(54)48-32(22-27-23-43-24-44-27)39(56)47-31(20-25-10-4-2-5-11-25)38(55)46-29(14-8-9-18-41)36(53)49-33(40(57)58)21-26-12-6-3-7-13-26/h2-7,10-13,23-24,28-33H,8-9,14-22,41-42H2,1H3,(H,43,44)(H,45,52)(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,50,51)(H,57,58)
• InChIKey: QUCFVNGGGFLOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[1-({5-amino-1-[(1-carboxy-2-phenylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)carbamoyl]-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid
• IUPAC Traditional name: 4-[(1-{[1-({5-amino-1-[(1-carboxy-2-phenylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)carbamoyl]-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid
• Synonyms: (Met(O2)4, D-Lys8, Phe9)-ADRENOCORTICOTROPIC HORMONE FRAGMENT 4-9

Database IDs

• CAS Number: 50913-82-1
• EC Number: 256-843-1
• PubChem SID: 162093593
• PubChem CID: 14345322

CALCULATED PROPERTIES

• Acid pKa: 3.1977363
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -7.77977
• LogD (pH = 7.4): -7.3605056
• Log P: -7.2639008
• Molar Refractivity: 219.9187 cm^3
• Polarizability: 86.86604 Å^3
• Polar Surface Area: 334.96 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02159854

Met(O₂ )-Glu-His-Phe-_D -Lys-Phe
Purity: >97%