(2S)-N-[(4-ethylphenyl)methyl]-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: 205183
• 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)CC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C27H30N4O4/c1-5-17-6-8-18(9-7-17)15-28-24(32)16(2)31-25(33)27(3)23-20(12-13-30(27)26(31)34)21-14-19(35-4)10-11-22(21)29-23/h6-11,14,16,29H,5,12-13,15H2,1-4H3,(H,28,32)/t16-,27-/m0/s1
• InChIKey: MQPZBBCBBCGPEC-OQRWROFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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: 164261093
• PubChem CID: 16401308

CALCULATED PROPERTIES

• Acid pKa: 14.93115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4132514
• LogD (pH = 7.4): 3.4132514
• Log P: 3.4132514
• Molar Refractivity: 132.1997 cm^3
• Polarizability: 51.819435 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds