tert-butyl 4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate

• ChemBase ID: 189745
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N3O6/c1-24(2,3)33-21(30)11-10-18(26-23(32)34-25(4,5)6)22(31)27-13-16-12-17(15-27)19-8-7-9-20(29)28(19)14-16/h7-9,16-18H,10-15H2,1-6H3,(H,26,32)
• InChIKey: BJMBJJIDJJVYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanoate
• IUPAC Traditional name: tert-butyl 4-[(tert-butoxycarbonyl)amino]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanoate

Database IDs

• PubChem SID: 164245655
• PubChem CID: 16397351

CALCULATED PROPERTIES

• Acid pKa: 13.574661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3135234
• LogD (pH = 7.4): 1.3135232
• Log P: 1.3135234
• Molar Refractivity: 128.5859 cm^3
• Polarizability: 49.252323 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds