(2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-methylbutanoic acid

• ChemBase ID: 215319
• Molecular Formular: C32H30N4O6
• Molecular Mass: 566.6038
• Monoisotopic Mass: 566.2165347
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C32H30N4O6/c1-17(2)26(31(39)40)34-29(37)21-9-5-7-11-24(21)36-30(38)25-16-22-20-8-4-6-10-23(20)33-27(22)28(35(25)32(36)41)18-12-14-19(42-3)15-13-18/h4-15,17,25-26,28,33H,16H2,1-3H3,(H,34,37)(H,39,40)/t25-,26-,28?/m0/s1
• InChIKey: OIQDPIKKPHLSNP-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271229
• PubChem CID: 16405922

CALCULATED PROPERTIES

• Acid pKa: 3.2778935
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0814643
• LogD (pH = 7.4): 0.8546034
• Log P: 4.2852993
• Molar Refractivity: 153.5438 cm^3
• Polarizability: 59.935642 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds