(11S)-N-(3-methylbutyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 211405
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O2/c1-14(2)11-12-25-23(28)20-13-18-15-7-5-6-10-19(15)26-21(18)22-16-8-3-4-9-17(16)24(29)27(20)22/h3-10,14,20,22,26H,11-13H2,1-2H3,(H,25,28)/t20-,22?/m0/s1
• InChIKey: FGAZKNHZUPTQHS-AIBWNMTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-(3-methylbutyl)-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-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-(3-methylbutyl)-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-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164267315
• PubChem CID: 16403847

CALCULATED PROPERTIES

• Acid pKa: 14.102213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5829484
• LogD (pH = 7.4): 3.5829484
• Log P: 3.5829484
• Molar Refractivity: 113.0118 cm^3
• Polarizability: 44.28353 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds