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

• ChemBase ID: 203169
• Molecular Formular: C31H31N3O7
• Molecular Mass: 557.59374
• Monoisotopic Mass: 557.21620035
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H31N3O7/c1-15-18(4)40-26-13-27-23(12-22(15)26)16(2)20(31(39)41-27)9-10-28(35)33-17(3)29(36)34-25(30(37)38)11-19-14-32-24-8-6-5-7-21(19)24/h5-8,12-14,17,25,32H,9-11H2,1-4H3,(H,33,35)(H,34,36)(H,37,38)/t17-,25?/m0/s1
• InChIKey: GMUPQNBSWXMDNF-LFUZPPSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259079
• PubChem CID: 16400576

CALCULATED PROPERTIES

• Acid pKa: 4.019575
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1106546
• LogD (pH = 7.4): 0.45361555
• Log P: 3.6013567
• Molar Refractivity: 150.3874 cm^3
• Polarizability: 59.739567 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds