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

• ChemBase ID: 219806
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H31N3O2S/c1-29-23(28)19-8-2-3-9-20(19)25-24(30)27-12-6-7-16-13-17-14-18(22(16)27)15-26-11-5-4-10-21(17)26/h2-3,8-9,13,17-18,21-22H,4-7,10-12,14-15H2,1H3,(H,25,30)/t17-,18-,21-,22-/m1/s1
• InChIKey: JBBOEOVLWLPIEZ-MCEIDBOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275716
• PubChem CID: 17571692

CALCULATED PROPERTIES

• Acid pKa: 8.978471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3375341
• LogD (pH = 7.4): 2.648506
• Log P: 3.8996458
• Molar Refractivity: 126.515 cm^3
• Polarizability: 48.2954 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds