(2S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanoic acid

• ChemBase ID: 209728
• Molecular Formular: C24H30N4O5
• Molecular Mass: 454.5188
• Monoisotopic Mass: 454.22162008
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C24H30N4O5/c1-12(2)17(21(30)31)26-20(29)18(13(3)4)28-22(32)24(5)19-15(10-11-27(24)23(28)33)14-8-6-7-9-16(14)25-19/h6-9,12-13,17-18,25H,10-11H2,1-5H3,(H,26,29)(H,30,31)/t17-,18-,24-/m0/s1
• InChIKey: FOQWEGLHHJIBBB-XFAGBWLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]butanoic acid

Database IDs

• PubChem SID: 164265638
• PubChem CID: 16402923

CALCULATED PROPERTIES

• Acid pKa: 3.6973896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9088689
• LogD (pH = 7.4): -0.5963257
• Log P: 2.7101977
• Molar Refractivity: 120.0514 cm^3
• Polarizability: 47.6928 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds