N-(1,3-benzothiazol-2-yl)-2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

• ChemBase ID: 217120
• Molecular Formular: C30H22N4O5S
• Molecular Mass: 550.58448
• Monoisotopic Mass: 550.13109082
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1nc2c(s1)cccc2)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nccc3c2c1ccc(c2)OC(C(=O)Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C30H22N4O5S/c1-15(28(35)33-30-32-20-6-4-5-7-23(20)40-30)39-16-8-10-21-19(14-16)17-12-13-31-25-18-9-11-22(37-2)27(38-3)24(18)29(36)34(21)26(17)25/h4-15H,1-3H3,(H,32,33,35)
• InChIKey: FSYIUGQIGHRUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273030
• PubChem CID: 16407243

CALCULATED PROPERTIES

• Acid pKa: 10.40427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.9364924
• LogD (pH = 7.4): 4.939091
• Log P: 4.9395385
• Molar Refractivity: 148.7517 cm^3
• Polarizability: 61.60339 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds