(2S)-3-methyl-2-(2-{2-[2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)-N-(propan-2-yl)butanamide

• ChemBase ID: 220683
• Molecular Formular: C35H41N5O8
• Molecular Mass: 659.72874
• Monoisotopic Mass: 659.2955133
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NC(C)C)C(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C35H41N5O8/c1-19(2)33(34(45)39-20(3)4)40-32(44)17-38-31(43)16-37-30(42)15-36-29(41)12-11-23-21(5)24-13-25-26(22-9-7-6-8-10-22)18-47-27(25)14-28(24)48-35(23)46/h6-10,13-14,18-20,33H,11-12,15-17H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,45)(H,40,44)/t33-/m0/s1
• InChIKey: XQTVLKBKUIUZEC-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)-N-(propan-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-isopropyl-3-methyl-2-(2-{2-[2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetamido)butanamide

Database IDs

• PubChem SID: 164276593
• PubChem CID: 42648641

CALCULATED PROPERTIES

• Acid pKa: 11.907021
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.0787917
• LogD (pH = 7.4): 1.07878
• Log P: 1.078792
• Molar Refractivity: 175.6222 cm^3
• Polarizability: 70.22995 Å^3
• Polar Surface Area: 184.94 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds