(2S)-N-benzyl-2-[(2S)-12-methoxy-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]propanamide

• ChemBase ID: 207241
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C25H26N4O4/c1-15(22(30)26-14-16-7-5-4-6-8-16)29-23(31)25(2)21-18(11-12-28(25)24(29)32)19-13-17(33-3)9-10-20(19)27-21/h4-10,13,15,27H,11-12,14H2,1-3H3,(H,26,30)/t15-,25-/m0/s1
• InChIKey: BXZMQZWYVUZBTK-MQNRADLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-2-[(2S)-12-methoxy-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]propanamide
• IUPAC Traditional name: (2S)-N-benzyl-2-[(2S)-12-methoxy-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]propanamide

Database IDs

• PubChem SID: 164263151
• PubChem CID: 16401800

CALCULATED PROPERTIES

• Acid pKa: 14.876384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4552615
• LogD (pH = 7.4): 2.4552615
• Log P: 2.4552615
• Molar Refractivity: 122.5575 cm^3
• Polarizability: 48.21563 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds