(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

• ChemBase ID: 213731
• Molecular Formular: C33H32N4O5
• Molecular Mass: 564.63098
• Monoisotopic Mass: 564.23727014
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2cc4c(OCO4)cc2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccc2c(c1)OCO2)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H32N4O5/c1-3-18(2)28(32(39)34-16-19-12-13-26-27(14-19)42-17-41-26)36-31(38)25-15-23-20-8-6-7-11-24(20)35-29(23)30-21-9-4-5-10-22(21)33(40)37(25)30/h4-14,18,25,28,30,35H,3,15-17H2,1-2H3,(H,34,39)(H,36,38)/t18?,25-,28-,30?/m0/s1
• InChIKey: JEKRHZQJDYOQAX-IWENSMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

Database IDs

• PubChem SID: 164269641
• PubChem CID: 16405193

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 12.145554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1152816
• LogD (pH = 7.4): 4.115275
• Log P: 4.115282
• Molar Refractivity: 155.8631 cm^3
• Polarizability: 61.214836 Å^3
• Polar Surface Area: 112.76 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds