(2S)-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-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 202263
• 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(CCc1ccccc1)C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)CCc1ccccc1
• InChI: InChI=1S/C27H30N4O3/c1-17(13-14-19-9-5-4-6-10-19)28-24(32)18(2)31-25(33)27(3)23-21(15-16-30(27)26(31)34)20-11-7-8-12-22(20)29-23/h4-12,17-18,29H,13-16H2,1-3H3,(H,28,32)/t17?,18-,27-/m0/s1
• InChIKey: QBRMFMMKSDSQPE-JHPYAOMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-(4-phenylbutan-2-yl)propanamide
• IUPAC Traditional name: (2S)-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-(4-phenylbutan-2-yl)propanamide

Database IDs

• PubChem SID: 164258173
• PubChem CID: 16400052

CALCULATED PROPERTIES

• Acid pKa: 14.840627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7627375
• LogD (pH = 7.4): 3.7627375
• Log P: 3.7627375
• Molar Refractivity: 129.8691 cm^3
• Polarizability: 51.227375 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds