(2S)-3-methyl-2-[2-(2-{7-methyl-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]butanoic acid

• ChemBase ID: 205829
• Molecular Formular: C25H28N2O7
• Molecular Mass: 468.49902
• Monoisotopic Mass: 468.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H28N2O7/c1-12(2)23(24(30)31)27-22(29)11-26-21(28)9-16-13(3)15-8-17-14-6-4-5-7-18(14)33-20(17)10-19(15)34-25(16)32/h8,10,12,23H,4-7,9,11H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)/t23-/m0/s1
• InChIKey: NFGHXOWWHHVZAX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-{7-methyl-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]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-{7-methyl-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]butanoic acid

Database IDs

• PubChem SID: 164261739
• PubChem CID: 1775026

CALCULATED PROPERTIES

• Acid pKa: 3.8049903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5264192
• LogD (pH = 7.4): -1.0362917
• Log P: 2.223796
• Molar Refractivity: 121.9054 cm^3
• Polarizability: 47.949932 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