benzyl (2S)-2-{4-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate

• ChemBase ID: 210859
• Molecular Formular: C24H32N4O5
• Molecular Mass: 456.53468
• Monoisotopic Mass: 456.23727014
• SMILES: N1(C(=O)C2CCN(C(=O)[C@H]3N(C(=O)OCc4ccccc4)CCC3)CC2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H32N4O5/c25-21(29)19-8-4-12-27(19)22(30)18-10-14-26(15-11-18)23(31)20-9-5-13-28(20)24(32)33-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2,(H2,25,29)/t19-,20-/m0/s1
• InChIKey: VOSPAVAQOKSPTD-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{4-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-{4-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]piperidine-1-carbonyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164266769
• PubChem CID: 16403525

CALCULATED PROPERTIES

• Acid pKa: 15.804889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49928868
• LogD (pH = 7.4): 0.49928924
• Log P: 0.49928924
• Molar Refractivity: 120.6726 cm^3
• Polarizability: 46.876995 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds