N-[(8S)-4,7-dioxo-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl](tert-butoxy)formamide

• ChemBase ID: 197085
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O4/c1-25(2,3)33-24(32)27-28-14-20(30)29-19(23(28)31)13-17-16-11-7-8-12-18(16)26-21(17)22(29)15-9-5-4-6-10-15/h4-12,19,22,26H,13-14H2,1-3H3,(H,27,32)/t19-,22?/m0/s1
• InChIKey: RDKPPWARURBAHD-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-4,7-dioxo-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl](tert-butoxy)formamide
• IUPAC Traditional name: N-[(8S)-4,7-dioxo-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl](tert-butoxy)formamide

Database IDs

• PubChem SID: 164252995
• PubChem CID: 16398907

CALCULATED PROPERTIES

• Acid pKa: 11.348352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8762317
• LogD (pH = 7.4): 2.876189
• Log P: 2.8762321
• Molar Refractivity: 121.7131 cm^3
• Polarizability: 48.231915 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds