tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate

• ChemBase ID: 161821
• Molecular Formular: C30H48N2O5
• Molecular Mass: 516.71252
• Monoisotopic Mass: 516.35632265
• SMILES: C(=O)([C@@H](NC(=O)[C@H](CCCCC)CC(=O)OC(C)(C)C)C(C)C)N1CCC[C@H]1COCc1ccccc1
• Canonical SMILES: CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48N2O5/c1-7-8-10-16-24(19-26(33)37-30(4,5)6)28(34)31-27(22(2)3)29(35)32-18-13-17-25(32)21-36-20-23-14-11-9-12-15-23/h9,11-12,14-15,22,24-25,27H,7-8,10,13,16-21H2,1-6H3,(H,31,34)/t24-,25+,27+/m1/s1
• InChIKey: DGCAXQRZYZKIDB-OBDYRVMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate
• IUPAC Traditional name: tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate
• Synonyms: (3R)-3-[[[(1S)-2-Methyl-1-[[(2S)-2-[(phenylmethoxy)methyl]-1-pyrrolidinyl]carbonyl]propyl]amino]carbonyl]octanoic Acid 1,1-Dimethylethyl Ester; 3-(R)-[1-(2-(S)-Benzyloxymethyl-pyrrolidine-1-carbonyl)-2-(S)-methyl-propylcarbamoyl)-octanoic Acid tert-Butyl Ester

Database IDs

• CAS Number: 60754-30-7
• PubChem SID: 162255956
• PubChem CID: 11489222

CALCULATED PROPERTIES

• Acid pKa: 12.871663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.257079
• LogD (pH = 7.4): 5.257078
• Log P: 5.2570796
• Molar Refractivity: 145.8661 cm^3
• Polarizability: 57.668552 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil