2-amino-N-[(2R)-1-[(2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-1-yl]-4-methylpentan-2-yl]acetamide

• ChemBase ID: 182925
• Molecular Formular: C31H37N3O7
• Molecular Mass: 563.64138
• Monoisotopic Mass: 563.26315054
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)[C@H]1N(C[C@H](NC(=O)CN)CC(C)C)CCC1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: NCC(=O)N[C@@H](CN1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C31H37N3O7/c1-19(2)12-21(33-30(36)15-32)16-34-9-3-4-25(34)26(35)18-40-22-6-7-23-28(14-22)41-17-24(31(23)37)20-5-8-27-29(13-20)39-11-10-38-27/h5-8,13-14,17,19,21,25H,3-4,9-12,15-16,18,32H2,1-2H3,(H,33,36)/t21-,25+/m1/s1
• InChIKey: QYLQHUXGLGXYAI-BWKNWUBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2R)-1-[(2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-1-yl]-4-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[(2R)-1-[(2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetyl)pyrrolidin-1-yl]-4-methylpentan-2-yl]acetamide

Database IDs

• PubChem SID: 164238835
• PubChem CID: 45490412

CALCULATED PROPERTIES

• Acid pKa: 15.11966
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.34542146
• LogD (pH = 7.4): 2.103585
• Log P: 2.7783089
• Molar Refractivity: 152.3575 cm^3
• Polarizability: 59.66053 Å^3
• Polar Surface Area: 129.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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