6-[(2R)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]hexanoic acid

• ChemBase ID: 215401
• Molecular Formular: C33H38N4O8
• Molecular Mass: 618.67682
• Monoisotopic Mass: 618.2689642
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@@H](C(=O)NCCCCCC(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C33H38N4O8/c1-19-22-16-24-27(44-20(2)30(24)21-10-5-3-6-11-21)18-26(22)45-32(42)23(19)17-28(38)37-25(12-9-15-36-33(34)43)31(41)35-14-8-4-7-13-29(39)40/h3,5-6,10-11,16,18,25H,4,7-9,12-15,17H2,1-2H3,(H,35,41)(H,37,38)(H,39,40)(H3,34,36,43)/t25-/m1/s1
• InChIKey: KLDWZWINKOGGJO-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]hexanoic acid
• IUPAC Traditional name: 6-[(2R)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanamido]hexanoic acid

Database IDs

• PubChem SID: 164271311
• PubChem CID: 16405999

CALCULATED PROPERTIES

• Acid pKa: 4.31159
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.0766785
• LogD (pH = 7.4): -0.6641472
• Log P: 2.2903824
• Molar Refractivity: 165.1701 cm^3
• Polarizability: 65.696815 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds