methyl (2S)-2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino}-2-phenylacetate

• ChemBase ID: 227799
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: C(=O)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C25H33N3O3/c1-31-24(29)22(17-8-3-2-4-9-17)26-25(30)28-13-7-10-18-14-19-15-20(23(18)28)16-27-12-6-5-11-21(19)27/h2-4,8-9,14,19-23H,5-7,10-13,15-16H2,1H3,(H,26,30)/t19-,20-,21+,22-,23+/m0/s1
• InChIKey: AWTTZWCCGXRIMO-USWKJHDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonylamino]-2-phenylacetate

Database IDs

• PubChem SID: 164283709
• PubChem CID: 71754919

CALCULATED PROPERTIES

• Acid pKa: 13.369991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68515563
• LogD (pH = 7.4): 0.56519413
• Log P: 2.7107565
• Molar Refractivity: 120.152 cm^3
• Polarizability: 46.793476 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds