(2S)-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]propanoic acid

• ChemBase ID: 210508
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C22H26N4O5/c1-11(2)16(18(27)23-12(3)19(28)29)26-20(30)22(4)17-14(9-10-25(22)21(26)31)13-7-5-6-8-15(13)24-17/h5-8,11-12,16,24H,9-10H2,1-4H3,(H,23,27)(H,28,29)/t12-,16-,22-/m0/s1
• InChIKey: GXNGULFTZNPMGV-IEBOFQNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266418
• PubChem CID: 16403325

CALCULATED PROPERTIES

• Acid pKa: 3.5941308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07831671
• LogD (pH = 7.4): -1.5223763
• Log P: 1.8227024
• Molar Refractivity: 111.0558 cm^3
• Polarizability: 44.021626 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds