4-[(2R)-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)-3-phenylpropanamido]butanoic acid

• ChemBase ID: 215655
• Molecular Formular: C31H32N2O7
• Molecular Mass: 544.59498
• Monoisotopic Mass: 544.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C31H32N2O7/c1-18-21-15-23-20-10-5-6-11-25(20)39-27(23)17-26(21)40-31(38)22(18)16-28(34)33-24(14-19-8-3-2-4-9-19)30(37)32-13-7-12-29(35)36/h2-4,8-9,15,17,24H,5-7,10-14,16H2,1H3,(H,32,37)(H,33,34)(H,35,36)/t24-/m1/s1
• InChIKey: AEBYCPBJKQZJFC-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-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)-3-phenylpropanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-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)-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164271565
• PubChem CID: 16406222

CALCULATED PROPERTIES

• Acid pKa: 4.0635934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0697699
• LogD (pH = 7.4): 0.39682773
• Log P: 3.518301
• Molar Refractivity: 146.9832 cm^3
• Polarizability: 57.50673 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds