(2S)-N-[(4-methoxyphenyl)methyl]-3-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]butanamide

• ChemBase ID: 208778
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-11-18(35-4)12-10-17)31-25(33)27(3)23-20(13-14-30(27)26(31)34)19-7-5-6-8-21(19)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32)/t22-,27-/m0/s1
• InChIKey: SIEJYPDWUNHIIJ-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-3-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]butanamide
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-3-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]butanamide

Database IDs

• PubChem SID: 164264688
• PubChem CID: 16402425

CALCULATED PROPERTIES

• Acid pKa: 14.741283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3427567
• LogD (pH = 7.4): 3.3427567
• Log P: 3.3427567
• Molar Refractivity: 131.5531 cm^3
• Polarizability: 51.89758 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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