(2S)-4-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)pentanamide

• ChemBase ID: 209103
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NC(CCc1ccccc1)C)CC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C30H36N4O3/c1-19(2)18-25(27(35)31-20(3)14-15-21-10-6-5-7-11-21)34-28(36)30(4)26-23(16-17-33(30)29(34)37)22-12-8-9-13-24(22)32-26/h5-13,19-20,25,32H,14-18H2,1-4H3,(H,31,35)/t20?,25-,30-/m0/s1
• InChIKey: BWWGIHOLCZWJTG-ICWLBBPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-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)pentanamide
• IUPAC Traditional name: (2S)-4-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)pentanamide

Database IDs

• PubChem SID: 164265013
• PubChem CID: 16402604

CALCULATED PROPERTIES

• Molar Refractivity: 143.5427 cm^3
• Polarizability: 56.757637 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.860106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0168476
• LogD (pH = 7.4): 5.0168476
• Log P: 5.0168476

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds