2-[(2S)-12-methoxy-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-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 203580
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C27H28N4O5/c1-27-23-18(20-14-16(35-2)9-10-21(20)29-23)11-12-30(27)26(34)31(25(27)33)22-8-4-3-7-19(22)24(32)28-15-17-6-5-13-36-17/h3-4,7-10,14,17,29H,5-6,11-13,15H2,1-2H3,(H,28,32)/t17?,27-/m0/s1
• InChIKey: SWNXCHNBTBRCPM-LYTHVRBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-12-methoxy-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-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(2S)-12-methoxy-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-(oxolan-2-ylmethyl)benzamide

Database IDs

• PubChem SID: 164259490
• PubChem CID: 16400809

CALCULATED PROPERTIES

• Acid pKa: 14.054327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.418171
• LogD (pH = 7.4): 2.4181712
• Log P: 2.4181712
• Molar Refractivity: 132.6549 cm^3
• Polarizability: 51.640694 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds