(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-(3-phenylpropyl)propanamide

• ChemBase ID: 203732
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCc1ccccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCCCc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-17(23(31)27-15-8-11-18-9-4-3-5-10-18)30-24(32)26(2)22-20(14-16-29(26)25(30)33)19-12-6-7-13-21(19)28-22/h3-7,9-10,12-13,17,28H,8,11,14-16H2,1-2H3,(H,27,31)/t17-,26-/m0/s1
• InChIKey: KFBQSOSJSGXHKX-QLXKLKPCSA-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-(3-phenylpropyl)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-(3-phenylpropyl)propanamide

Database IDs

• PubChem SID: 164259642
• PubChem CID: 16400896

CALCULATED PROPERTIES

• Acid pKa: 14.863586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3461626
• LogD (pH = 7.4): 3.3461626
• Log P: 3.3461626
• Molar Refractivity: 125.4503 cm^3
• Polarizability: 49.38445 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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