(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]-N-(1-phenylethyl)butanamide

• ChemBase ID: 210024
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(c1ccccc1)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C27H30N4O3/c1-16(2)22(24(32)28-17(3)18-10-6-5-7-11-18)31-25(33)27(4)23-20(14-15-30(27)26(31)34)19-12-8-9-13-21(19)29-23/h5-13,16-17,22,29H,14-15H2,1-4H3,(H,28,32)/t17?,22-,27-/m0/s1
• InChIKey: BUALWVOPQJRNSZ-DMTSYHOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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]-N-(1-phenylethyl)butanamide
• IUPAC Traditional name: (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]-N-(1-phenylethyl)butanamide

Database IDs

• PubChem SID: 164265934
• PubChem CID: 16403073

CALCULATED PROPERTIES

• Acid pKa: 14.083134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.917003
• LogD (pH = 7.4): 3.917003
• Log P: 3.917003
• Molar Refractivity: 129.5087 cm^3
• Polarizability: 51.224716 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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