3-amino-6-{2-[2-(2-{2-[3-carboxy-2-(2-hydrazinyl-3-phenylpropanamido)propanamido]-4-(methylsulfanyl)butanamido}-3-(1H-indol-3-yl)propanamido)acetamido]-4-(methylsulfanyl)butanamido}-7-(4-hydroxyphenyl)-4,5-dioxoheptanoic acid

• ChemBase ID: 105477
• Molecular Formular: C49H62N10O13S2
• Molecular Mass: 1063.20578
• Monoisotopic Mass: 1062.39392409
• SMILES: CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NN)C(=O)NC(Cc1ccc(O)cc1)C(=O)C(=O)C(N)CC(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)C(=O)C(CC(=O)O)N)Cc1ccc(cc1)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1ccccc1)NN)CC(=O)O
• InChI: InChI=1S/C49H62N10O13S2/c1-73-18-16-34(46(69)56-36(20-28-12-14-30(60)15-13-28)44(67)43(66)32(50)23-41(62)63)54-40(61)26-53-45(68)37(22-29-25-52-33-11-7-6-10-31(29)33)57-47(70)35(17-19-74-2)55-48(71)38(24-42(64)65)58-49(72)39(59-51)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,59-60H,16-24,26,50-51H2,1-2H3,(H,53,68)(H,54,61)(H,55,71)(H,56,69)(H,57,70)(H,58,72)(H,62,63)(H,64,65)
• InChIKey: ZBTPHEHKAHBSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-{2-[2-(2-{2-[3-carboxy-2-(2-hydrazinyl-3-phenylpropanamido)propanamido]-4-(methylsulfanyl)butanamido}-3-(1H-indol-3-yl)propanamido)acetamido]-4-(methylsulfanyl)butanamido}-7-(4-hydroxyphenyl)-4,5-dioxoheptanoic acid
• IUPAC Traditional name: 3-amino-6-{2-[2-(2-{2-[3-carboxy-2-(2-hydrazinyl-3-phenylpropanamido)propanamido]-4-(methylsulfanyl)butanamido}-3-(1H-indol-3-yl)propanamido)acetamido]-4-(methylsulfanyl)butanamido}-7-(4-hydroxyphenyl)-4,5-dioxoheptanoic acid
• Synonyms: CHOLECYSTOKININ, Fragment 26-33

Database IDs

• CAS Number: 25679-24-7
• PubChem SID: 162092349
• PubChem CID: 44134629

CALCULATED PROPERTIES

• Acid pKa: 3.0527894
• H Acceptors: 16
• H Donor: 13
• LogD (pH = 5.5): -3.4759333
• LogD (pH = 7.4): -5.3169775
• Log P: -2.8059947
• Molar Refractivity: 284.688 cm^3
• Polarizability: 107.80315 Å^3
• Polar Surface Area: 383.43 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02190328

(CCK 26-33, unsulfated; Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH₂)
Non-Sulfated