(2R)-4-methyl-2-{[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}pentanamide

• ChemBase ID: 184311
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)Cc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)CCC1
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)11-15(18(20)24)21-19(25)16-9-6-10-22(16)17(23)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H2,20,24)(H,21,25)/t15-,16-/m1/s1
• InChIKey: BUXZSWUNYREWRZ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methyl-2-{[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}pentanamide
• IUPAC Traditional name: (2R)-4-methyl-2-{[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]formamido}pentanamide

Database IDs

• PubChem SID: 164240221
• PubChem CID: 7076492

CALCULATED PROPERTIES

• Acid pKa: 12.673368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2577893
• LogD (pH = 7.4): 1.2577872
• Log P: 1.2577893
• Molar Refractivity: 95.1453 cm^3
• Polarizability: 37.173035 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds