(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-(1-phenylpropan-2-yl)propanamide

• ChemBase ID: 203483
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-16(15-18-9-5-4-6-10-18)27-23(31)17(2)30-24(32)26(3)22-20(13-14-29(26)25(30)33)19-11-7-8-12-21(19)28-22/h4-12,16-17,28H,13-15H2,1-3H3,(H,27,31)/t16?,17-,26-/m0/s1
• InChIKey: MCCLMFWJRSSHHP-AVFFZSMJSA-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-(1-phenylpropan-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-(1-phenylpropan-2-yl)propanamide

Database IDs

• PubChem SID: 164259393
• PubChem CID: 16400764

CALCULATED PROPERTIES

• Acid pKa: 14.825851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3181689
• LogD (pH = 7.4): 3.3181689
• Log P: 3.3181689
• Molar Refractivity: 125.2681 cm^3
• Polarizability: 49.38424 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds