(2S)-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]-N-(4-phenylbutan-2-yl)butanamide

• ChemBase ID: 208072
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(CCc1ccccc1)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-18(2)24(26(34)30-19(3)14-15-20-10-6-5-7-11-20)33-27(35)29(4)25-22(16-17-32(29)28(33)36)21-12-8-9-13-23(21)31-25/h5-13,18-19,24,31H,14-17H2,1-4H3,(H,30,34)/t19?,24-,29-/m0/s1
• InChIKey: VDXCFDIKQJORJH-YHWPQESISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-(4-phenylbutan-2-yl)butanamide
• IUPAC Traditional name: (2S)-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]-N-(4-phenylbutan-2-yl)butanamide

Database IDs

• PubChem SID: 164263982
• PubChem CID: 16402069

CALCULATED PROPERTIES

• Acid pKa: 14.847953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.650233
• LogD (pH = 7.4): 4.650233
• Log P: 4.650233
• Molar Refractivity: 138.8647 cm^3
• Polarizability: 54.913994 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds