(2R)-2-({1-[(2S)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 209262
• Molecular Formular: C25H36N6O6
• Molecular Mass: 516.58994
• Monoisotopic Mass: 516.2696329
• SMILES: N1(C(=O)OCc2ccccc2)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC2)CCC1
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H36N6O6/c26-24(27)28-12-4-8-19(23(34)35)29-21(32)18-10-14-30(15-11-18)22(33)20-9-5-13-31(20)25(36)37-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2,(H,29,32)(H,34,35)(H4,26,27,28)/t19-,20+/m1/s1
• InChIKey: GVHAOQHWLJSBMV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265172
• PubChem CID: 16402686

CALCULATED PROPERTIES

• Acid pKa: 3.5327833
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.5254651
• LogD (pH = 7.4): -1.5216584
• Log P: -1.5216496
• Molar Refractivity: 144.5871 cm^3
• Polarizability: 51.80979 Å^3
• Polar Surface Area: 178.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds