(2S)-3-hydroxy-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: 210534
• Molecular Formular: C23H28N4O6
• Molecular Mass: 456.49162
• Monoisotopic Mass: 456.20088464
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(O)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)O
• InChI: InChI=1S/C23H28N4O6/c1-11(2)17(19(29)25-16(12(3)28)20(30)31)27-21(32)23(4)18-14(9-10-26(23)22(27)33)13-7-5-6-8-15(13)24-18/h5-8,11-12,16-17,24,28H,9-10H2,1-4H3,(H,25,29)(H,30,31)/t12?,16-,17-,23-/m0/s1
• InChIKey: BVOCOEGSXDHYGO-AYAHJCIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-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-hydroxy-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: 164266444
• PubChem CID: 16403341

CALCULATED PROPERTIES

• Acid pKa: 3.5354128
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.76523674
• LogD (pH = 7.4): -2.1721387
• Log P: 1.1923674
• Molar Refractivity: 117.0183 cm^3
• Polarizability: 46.50697 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds