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

• ChemBase ID: 210088
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NC1c2c(CCC1)cccc2)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C30H34N4O3/c1-18(2)17-25(27(35)32-23-14-8-10-19-9-4-5-11-20(19)23)34-28(36)30(3)26-22(15-16-33(30)29(34)37)21-12-6-7-13-24(21)31-26/h4-7,9,11-13,18,23,25,31H,8,10,14-17H2,1-3H3,(H,32,35)/t23?,25-,30-/m0/s1
• InChIKey: QIAMXJOTBUUWIA-FGJSWWHZSA-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-(1,2,3,4-tetrahydronaphthalen-1-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-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide

Database IDs

• PubChem SID: 164265998
• PubChem CID: 16403113

CALCULATED PROPERTIES

• Acid pKa: 13.96585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.855836
• LogD (pH = 7.4): 4.8558354
• Log P: 4.855836
• Molar Refractivity: 141.9497 cm^3
• Polarizability: 55.944016 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds