tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate

• ChemBase ID: 199898
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC([C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-6-14(2)19(23-21(28)29-22(3,4)5)20(27)24-11-15-10-16(13-24)17-8-7-9-18(26)25(17)12-15/h7-9,14-16,19H,6,10-13H2,1-5H3,(H,23,28)/t14?,15-,16+,19+/m1/s1
• InChIKey: DUMQOXHYOYEYFW-MEBNYSEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate

Database IDs

• PubChem SID: 164255808
• PubChem CID: 16399506

CALCULATED PROPERTIES

• Acid pKa: 13.681842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7988843
• LogD (pH = 7.4): 1.7988842
• Log P: 1.7988844
• Molar Refractivity: 112.8174 cm^3
• Polarizability: 42.922386 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds