(2S)-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]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 204777
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC1OCCC1)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)NCC1CCCO1)C
• InChI: InChI=1S/C23H28N4O5/c1-13(20(28)24-12-15-5-4-10-32-15)27-21(29)23(2)19-16(8-9-26(23)22(27)30)17-11-14(31-3)6-7-18(17)25-19/h6-7,11,13,15,25H,4-5,8-10,12H2,1-3H3,(H,24,28)/t13-,15?,23-/m0/s1
• InChIKey: XGDXGVGJOYVJQV-CCJQTALDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-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]-N-(oxolan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164260687
• PubChem CID: 16401210

CALCULATED PROPERTIES

• Acid pKa: 14.888437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1493773
• LogD (pH = 7.4): 1.1493773
• Log P: 1.1493773
• Molar Refractivity: 116.1996 cm^3
• Polarizability: 45.981937 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds