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

• ChemBase ID: 210623
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1c3c(CCC1)cccc3)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C29H32N4O3/c1-17(2)24(26(34)31-22-14-8-10-18-9-4-5-11-19(18)22)33-27(35)29(3)25-21(15-16-32(29)28(33)36)20-12-6-7-13-23(20)30-25/h4-7,9,11-13,17,22,24,30H,8,10,14-16H2,1-3H3,(H,31,34)/t22?,24-,29-/m0/s1
• InChIKey: ZZQJLJZXUKJYMV-DKSBUETLSA-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-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

Database IDs

• PubChem SID: 164266533
• PubChem CID: 16403400

CALCULATED PROPERTIES

• Polarizability: 54.100925 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.930282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4892206
• LogD (pH = 7.4): 4.4892206
• Log P: 4.4892206
• Molar Refractivity: 137.2717 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds