(2S)-N-[(2-methoxyphenyl)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]propanamide

• ChemBase ID: 203214
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(OC)cccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O4/c1-15(22(30)26-14-16-8-4-7-11-20(16)33-3)29-23(31)25(2)21-18(12-13-28(25)24(29)32)17-9-5-6-10-19(17)27-21/h4-11,15,27H,12-14H2,1-3H3,(H,26,30)/t15-,25-/m0/s1
• InChIKey: CDBRAQGRBQMVMA-MQNRADLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)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]propanamide
• IUPAC Traditional name: (2S)-N-[(2-methoxyphenyl)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]propanamide

Database IDs

• PubChem SID: 164259124
• PubChem CID: 16400602

CALCULATED PROPERTIES

• Acid pKa: 14.715824
• 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: 48.215908 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