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

• ChemBase ID: 183044
• Molecular Formular: C27H42N6O10
• Molecular Mass: 610.65658
• Monoisotopic Mass: 610.29624157
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC1)[C@H](NC(=O)OCc1ccccc1)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](NC(=O)OCc1ccccc1)C.CC(=O)O.CC(=O)O
• InChI: InChI=1S/C23H34N6O6.2C2H4O2/c1-15(27-23(34)35-14-16-6-3-2-4-7-16)20(31)29-12-9-17(10-13-29)19(30)28-18(21(32)33)8-5-11-26-22(24)25;2*1-2(3)4/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,27,34)(H,28,30)(H,32,33)(H4,24,25,26);2*1H3,(H,3,4)/t15-,18-;;/m1../s1
• InChIKey: PGDJCMXLYGJMID-YXMFKPEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238954
• PubChem CID: 52993281

CALCULATED PROPERTIES

• Acid pKa: 3.5327833
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.7981308
• LogD (pH = 7.4): -1.7943244
• Log P: -1.7943165
• Molar Refractivity: 136.898 cm^3
• Polarizability: 48.86484 Å^3
• Polar Surface Area: 186.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CH3COOH
• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds