1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride

• ChemBase ID: 184913
• Molecular Formular: C25H36Cl2N8O6
• Molecular Mass: 615.50934
• Monoisotopic Mass: 614.21348627
• SMILES: N1(C(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc2ccc(cc2)O)N)C)Cc2nc[nH]c2)C(C(=O)N)CCC1.Cl.Cl
• Canonical SMILES: O=C(NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C.Cl.Cl
• InChI: InChI=1S/C25H34N8O6.2ClH/c1-14(31-24(38)18(26)9-15-4-6-17(34)7-5-15)23(37)29-12-21(35)32-19(10-16-11-28-13-30-16)25(39)33-8-2-3-20(33)22(27)36;;/h4-7,11,13-14,18-20,34H,2-3,8-10,12,26H2,1H3,(H2,27,36)(H,28,30)(H,29,37)(H,31,38)(H,32,35);2*1H/t14-,18?,19?,20?;;/m0../s1
• InChIKey: BKOCPVCQJXYSQT-MXHMKNKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide dihydrochloride

Database IDs

• PubChem SID: 164240823
• PubChem CID: 52993407

CALCULATED PROPERTIES

• Acid pKa: 9.509283
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -5.861948
• LogD (pH = 7.4): -3.4591284
• Log P: -3.049238
• Molar Refractivity: 138.3002 cm^3
• Polarizability: 53.790554 Å^3
• Polar Surface Area: 225.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds