(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-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 206641
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1c3c(CCC1)cccc3)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)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C28H30N4O4/c1-16(25(33)30-22-10-6-8-17-7-4-5-9-19(17)22)32-26(34)28(2)24-20(13-14-31(28)27(32)35)21-15-18(36-3)11-12-23(21)29-24/h4-5,7,9,11-12,15-16,22,29H,6,8,10,13-14H2,1-3H3,(H,30,33)/t16-,22?,28-/m0/s1
• InChIKey: DTAXNVWBMGGZCU-DDTBPEIGSA-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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

Database IDs

• PubChem SID: 164262551
• PubChem CID: 16401652

CALCULATED PROPERTIES

• Acid pKa: 13.8187065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4440544
• LogD (pH = 7.4): 3.4440541
• Log P: 3.4440544
• Molar Refractivity: 134.7393 cm^3
• Polarizability: 52.932476 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds