(2S)-2-[(2S)-4-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]pentanamido]propanoic acid

• ChemBase ID: 208285
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C23H28N4O5/c1-12(2)11-17(19(28)24-13(3)20(29)30)27-21(31)23(4)18-15(9-10-26(23)22(27)32)14-7-5-6-8-16(14)25-18/h5-8,12-13,17,25H,9-11H2,1-4H3,(H,24,28)(H,29,30)/t13-,17-,23-/m0/s1
• InChIKey: XIIBSDVOMUVKRA-DYALPIRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-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]pentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-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]pentanamido]propanoic acid

Database IDs

• PubChem SID: 164264195
• PubChem CID: 16402174

CALCULATED PROPERTIES

• Acid pKa: 3.6517096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.34386745
• LogD (pH = 7.4): -1.1349707
• Log P: 2.1893172
• Molar Refractivity: 115.7338 cm^3
• Polarizability: 45.85682 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds