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

• ChemBase ID: 214776
• Molecular Formular: C32H34N2O7
• Molecular Mass: 558.62156
• Monoisotopic Mass: 558.23660144
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C32H34N2O7/c1-19-21(32(39)41-27-18-28-24(17-23(19)27)22-10-5-6-11-26(22)40-28)13-14-29(35)34-25(16-20-8-3-2-4-9-20)31(38)33-15-7-12-30(36)37/h2-4,8-9,17-18,25H,5-7,10-16H2,1H3,(H,33,38)(H,34,35)(H,36,37)/t25-/m1/s1
• InChIKey: FGNUMCKQRURSHV-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270686
• PubChem CID: 16405454

CALCULATED PROPERTIES

• Acid pKa: 4.0635977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5143385
• LogD (pH = 7.4): 0.8413975
• Log P: 3.9628696
• Molar Refractivity: 151.5842 cm^3
• Polarizability: 59.345028 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds