(2S)-3-phenyl-2-(2-{2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)propanoic acid

• ChemBase ID: 215165
• Molecular Formular: C32H34N4O9
• Molecular Mass: 618.63376
• Monoisotopic Mass: 618.23257869
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C32H34N4O9/c1-17-19(3)44-25-13-26-23(12-22(17)25)18(2)21(32(43)45-26)9-10-27(37)33-14-28(38)34-15-29(39)35-16-30(40)36-24(31(41)42)11-20-7-5-4-6-8-20/h4-8,12-13,24H,9-11,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)/t24-/m0/s1
• InChIKey: AJVFWDZTLSYUKH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(2-{2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(2-{2-[2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)propanoic acid

Database IDs

• PubChem SID: 164271075
• PubChem CID: 16405791

CALCULATED PROPERTIES

• Acid pKa: 3.8412154
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.93914086
• LogD (pH = 7.4): -2.5197196
• Log P: 0.72326404
• Molar Refractivity: 160.414 cm^3
• Polarizability: 62.567802 Å^3
• Polar Surface Area: 193.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds