methyl 4-{[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]amino}benzoate

• ChemBase ID: 205519
• 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)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H31N3O2S/c1-29-23(28)16-7-9-20(10-8-16)25-24(30)27-12-4-5-17-13-18-14-19(22(17)27)15-26-11-3-2-6-21(18)26/h7-10,13,18-19,21-22H,2-6,11-12,14-15H2,1H3,(H,25,30)/t18-,19-,21-,22-/m1/s1
• InChIKey: QTTNILQMGIGUOB-UGESXGAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(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 4-[(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: 164261429
• PubChem CID: 6352073

CALCULATED PROPERTIES

• Acid pKa: 9.063655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68635625
• LogD (pH = 7.4): 1.9958521
• Log P: 3.2911599
• Molar Refractivity: 126.515 cm^3
• Polarizability: 48.293407 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