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

• ChemBase ID: 214896
• Molecular Formular: C30H29N3O7
• Molecular Mass: 543.56716
• Monoisotopic Mass: 543.20055028
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCC(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O7/c1-14-17(4)39-27-16(3)28-21(10-20(14)27)15(2)22(30(38)40-28)11-25(34)33-24(29(37)32-13-26(35)36)9-18-12-31-23-8-6-5-7-19(18)23/h5-8,10,12,24,31H,9,11,13H2,1-4H3,(H,32,37)(H,33,34)(H,35,36)/t24-/m1/s1
• InChIKey: QRBVCSOERDDZGI-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270806
• PubChem CID: 16405560

CALCULATED PROPERTIES

• Acid pKa: 3.8302414
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4284515
• LogD (pH = 7.4): -0.14679286
• Log P: 3.1014452
• Molar Refractivity: 146.3337 cm^3
• Polarizability: 57.82471 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds