(2S)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

• ChemBase ID: 204550
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H30N2O7/c1-12(2)22(25(31)32)28-21(30)11-27-20(29)10-17-13(3)16-9-18-15-7-5-6-8-19(15)34-24(18)14(4)23(16)35-26(17)33/h9,12,22H,5-8,10-11H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t22-/m0/s1
• InChIKey: QPQAMVVGACPQRQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164260460
• PubChem CID: 1769040

CALCULATED PROPERTIES

• Acid pKa: 3.8049903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0398406
• LogD (pH = 7.4): -0.5228698
• Log P: 2.7372172
• Molar Refractivity: 126.9466 cm^3
• Polarizability: 49.710564 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds