(2S)-2-[6-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid

• ChemBase ID: 215503
• Molecular Formular: C36H36N2O7
• Molecular Mass: 608.68024
• Monoisotopic Mass: 608.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C36H36N2O7/c1-23-26(36(43)45-32-21-31-28(20-27(23)32)29(22-44-31)25-13-7-3-8-14-25)16-17-33(39)37-18-10-4-9-15-34(40)38-30(35(41)42)19-24-11-5-2-6-12-24/h2-3,5-8,11-14,20-22,30H,4,9-10,15-19H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-/m0/s1
• InChIKey: GBNYVWKMSCWWQK-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[6-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[6-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271413
• PubChem CID: 16406083

CALCULATED PROPERTIES

• Acid pKa: 4.1301794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8978806
• LogD (pH = 7.4): 2.203139
• Log P: 5.2828846
• Molar Refractivity: 168.4087 cm^3
• Polarizability: 67.487495 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds