2,5-dioxopyrrolidin-1-yl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate

• ChemBase ID: 161822
• Molecular Formular: C30H43N3O7
• Molecular Mass: 557.67832
• Monoisotopic Mass: 557.31010073
• SMILES: C(=O)([C@@H](NC(=O)[C@H](CCCCC)CC(=O)ON1C(=O)CCC1=O)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)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H43N3O7/c1-4-5-7-13-23(18-27(36)40-33-25(34)15-16-26(33)35)29(37)31-28(21(2)3)30(38)32-17-10-14-24(32)20-39-19-22-11-8-6-9-12-22/h6,8-9,11-12,21,23-24,28H,4-5,7,10,13-20H2,1-3H3,(H,31,37)/t23-,24+,28+/m1/s1
• InChIKey: OFSTZZKUEIBQIC-NYULUDCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (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 2,5-Dioxo-1-pyrrolidinyl Ester; 3-(R)-[1-(2-(S)-Benzyloxymethyl-pyrrolidine-1-carbonyl)-2-(S)-methyl-propylcarbamoyl)-octanoic Acid N-Hydroxysuccinimidyl Ester

Database IDs

• CAS Number: 460754-32-9
• PubChem SID: 162255957
• PubChem CID: 11444332

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.4268107
• LogD (pH = 7.4): 3.4268086
• Log P: 3.4268112
• Molar Refractivity: 147.8452 cm^3
• Polarizability: 58.277843 Å^3
• Polar Surface Area: 122.32 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 12.575485
• H Acceptors: 6

PROPERTIES

Physical Property

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