(2R)-2-{2-[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)acetamido]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 215758
• Molecular Formular: C32H33N3O8
• Molecular Mass: 587.61972
• Monoisotopic Mass: 587.22676503
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C32H33N3O8/c1-18-20(32(41)43-26-15-27-23(14-22(18)26)21-9-5-6-10-25(21)42-27)11-12-28(36)33-16-29(37)34-17-30(38)35-24(31(39)40)13-19-7-3-2-4-8-19/h2-4,7-8,14-15,24H,5-6,9-13,16-17H2,1H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)/t24-/m1/s1
• InChIKey: NTWDLRAFPRKQQE-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[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)acetamido]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-{2-[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)acetamido]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271668
• PubChem CID: 16406315

CALCULATED PROPERTIES

• Acid pKa: 3.8412154
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.66950756
• LogD (pH = 7.4): -0.9110666
• Log P: 2.3319125
• Molar Refractivity: 154.9333 cm^3
• Polarizability: 60.588715 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds