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

• ChemBase ID: 215538
• Molecular Formular: C33H35N3O7
• Molecular Mass: 585.6469
• Monoisotopic Mass: 585.24750048
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H35N3O7/c1-16-21-12-23-24(33(4,5)6)15-42-28(23)17(2)29(21)43-32(41)22(16)13-27(37)36-26(30(38)35-18(3)31(39)40)11-19-14-34-25-10-8-7-9-20(19)25/h7-10,12,14-15,18,26,34H,11,13H2,1-6H3,(H,35,38)(H,36,37)(H,39,40)/t18-,26-/m0/s1
• InChIKey: KPMZCUIKKDNKIV-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271448
• PubChem CID: 16406114

CALCULATED PROPERTIES

• Acid pKa: 3.838055
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.8368323
• LogD (pH = 7.4): 1.2577851
• Log P: 4.502283
• Molar Refractivity: 159.3026 cm^3
• Polarizability: 63.421352 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