(2R)-2-({1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; benzoic acid

• ChemBase ID: 186191
• Molecular Formular: C33H46N6O8
• Molecular Mass: 654.75374
• Monoisotopic Mass: 654.33771246
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC1)[C@H](NC(=O)OCc1ccccc1)CC(C)C.C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.CC(C[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H40N6O6.C7H6O2/c1-17(2)15-21(31-26(37)38-16-18-7-4-3-5-8-18)23(34)32-13-10-19(11-14-32)22(33)30-20(24(35)36)9-6-12-29-25(27)28;8-7(9)6-4-2-1-3-5-6/h3-5,7-8,17,19-21H,6,9-16H2,1-2H3,(H,30,33)(H,31,37)(H,35,36)(H4,27,28,29);1-5H,(H,8,9)/t20-,21-;/m1./s1
• InChIKey: SBTPTJFXAQMJCH-MUCZFFFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; benzoic acid
• IUPAC Traditional name: (2R)-2-({1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; benzoic acid

Database IDs

• PubChem SID: 164242101
• PubChem CID: 52993454

CALCULATED PROPERTIES

• Acid pKa: 3.5327833
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.5440206
• LogD (pH = 7.4): -0.5402141
• Log P: -0.54020613
• Molar Refractivity: 150.5716 cm^3
• Polarizability: 54.353962 Å^3
• Polar Surface Area: 186.94 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Benzoate
• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds