(2R)-2-[2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido)-4-methylpentanamido]-5-carbamimidamidopentanoic acid dihydrochloride

• ChemBase ID: 189988
• Molecular Formular: C35H53Cl2N9O8
• Molecular Mass: 798.75682
• Monoisotopic Mass: 797.33941506
• SMILES: C(=O)(N[C@@H](C(=O)O)CCCNC(=N)N)C(NC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C)Cc1ccccc1)CC(C)C.Cl.Cl
• Canonical SMILES: CC(CC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C)C.Cl.Cl
• InChI: InChI=1S/C35H51N9O8.2ClH/c1-20(2)16-27(32(49)43-26(34(51)52)10-7-15-39-35(37)38)44-33(50)28(18-22-8-5-4-6-9-22)42-29(46)19-40-30(47)21(3)41-31(48)25(36)17-23-11-13-24(45)14-12-23;;/h4-6,8-9,11-14,20-21,25-28,45H,7,10,15-19,36H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)(H,51,52)(H4,37,38,39);2*1H/t21-,25?,26+,27?,28?;;/m0../s1
• InChIKey: QMHGMRJHDKOTRC-GQRDTKQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido)-4-methylpentanamido]-5-carbamimidamidopentanoic acid dihydrochloride
• IUPAC Traditional name: (2R)-2-[2-(2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido)-4-methylpentanamido]-5-carbamimidamidopentanoic acid dihydrochloride

Database IDs

• PubChem SID: 164245898
• PubChem CID: 52993672

CALCULATED PROPERTIES

• Acid pKa: 3.5965917
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -4.2994576
• LogD (pH = 7.4): -2.6243534
• Log P: -2.2633548
• Molar Refractivity: 200.8087 cm^3
• Polarizability: 74.083336 Å^3
• Polar Surface Area: 290.95 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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