(2S)-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)propanamide

• ChemBase ID: 203379
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1c3c(CCC1)cccc3)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H28N4O3/c1-16(24(32)29-21-13-7-9-17-8-3-4-10-18(17)21)31-25(33)27(2)23-20(14-15-30(27)26(31)34)19-11-5-6-12-22(19)28-23/h3-6,8,10-12,16,21,28H,7,9,13-15H2,1-2H3,(H,29,32)/t16-,21?,27-/m0/s1
• InChIKey: HSXYNNCNVKVASQ-DJWSMHBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)propanamide
• IUPAC Traditional name: (2S)-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)propanamide

Database IDs

• PubChem SID: 164259289
• PubChem CID: 16400705

CALCULATED PROPERTIES

• Acid pKa: 13.892489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6017256
• LogD (pH = 7.4): 3.6017256
• Log P: 3.6017256
• Molar Refractivity: 128.2761 cm^3
• Polarizability: 50.41554 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds