(2S)-3-(1H-indol-3-yl)-2-[6-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

• ChemBase ID: 215299
• Molecular Formular: C35H39N3O7
• Molecular Mass: 613.70006
• Monoisotopic Mass: 613.2788006
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCCCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H39N3O7/c1-19-22(4)44-32-21(3)33-27(17-26(19)32)20(2)24(35(43)45-33)13-14-30(39)36-15-9-5-6-12-31(40)38-29(34(41)42)16-23-18-37-28-11-8-7-10-25(23)28/h7-8,10-11,17-18,29,37H,5-6,9,12-16H2,1-4H3,(H,36,39)(H,38,40)(H,41,42)/t29-/m0/s1
• InChIKey: VUVXBDDNNTYAOD-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[6-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[6-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

Database IDs

• PubChem SID: 164271209
• PubChem CID: 16405905

CALCULATED PROPERTIES

• Acid pKa: 4.188738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.631448
• LogD (pH = 7.4): 1.9197191
• Log P: 4.960825
• Molar Refractivity: 169.5911 cm^3
• Polarizability: 67.02659 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds