N-[(8S)-4,7-dioxo-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: 198340
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N12[C@H](C(=O)N(CC1=O)NC(=O)OC(C)(C)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-19(2,3)27-18(26)21-23-10-16(24)22-9-14-12(8-15(22)17(23)25)11-6-4-5-7-13(11)20-14/h4-7,15,20H,8-10H2,1-3H3,(H,21,26)/t15-/m0/s1
• InChIKey: VUWLDCQLFRPKFB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-4,7-dioxo-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-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: 164254250
• PubChem CID: 7004333

CALCULATED PROPERTIES

• Acid pKa: 11.312914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0919914
• LogD (pH = 7.4): 1.091945
• Log P: 1.091992
• Molar Refractivity: 97.4303 cm^3
• Polarizability: 38.661495 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds