(2S)-3-carbamoyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

• ChemBase ID: 214138
• Molecular Formular: C21H29ClN4O5
• Molecular Mass: 452.93176
• Monoisotopic Mass: 452.18264773
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@@H](CC(=O)N)C(=O)O.Cl
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C21H28N4O5.ClH/c22-17(26)13-16(19(28)29)24-20(30)21(14-5-2-1-3-6-14)8-11-25(12-9-21)18(27)15-7-4-10-23-15;/h1-3,5-6,15-16,23H,4,7-13H2,(H2,22,26)(H,24,30)(H,28,29);1H/t15-,16-;/m0./s1
• InChIKey: LEGNXPXJDGYBQB-MOGJOVFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-carbamoyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164270048
• PubChem CID: 44665006

CALCULATED PROPERTIES

• Acid pKa: 3.436567
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.153632
• LogD (pH = 7.4): -3.152065
• Log P: -3.151214
• Molar Refractivity: 107.8128 cm^3
• Polarizability: 42.229664 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds