(2S)-1-[(2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 214822
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C26H30N2O7/c1-12(2)21(24(30)28-8-6-7-19(28)25(31)32)27-20(29)10-18-14(4)17-9-16-13(3)11-34-22(16)15(5)23(17)35-26(18)33/h9,11-12,19,21H,6-8,10H2,1-5H3,(H,27,29)(H,31,32)/t19-,21-/m0/s1
• InChIKey: MLDOZQOSYCNWLI-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164270732
• PubChem CID: 16405493

CALCULATED PROPERTIES

• Acid pKa: 3.8815663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2522515
• LogD (pH = 7.4): -0.347302
• Log P: 2.8757205
• Molar Refractivity: 126.6571 cm^3
• Polarizability: 49.787685 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds