N-[(8S)-2-(3-nitrophenyl)-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: 196563
• Molecular Formular: C25H25N5O6
• Molecular Mass: 491.4959
• Monoisotopic Mass: 491.18048355
• SMILES: N12C(c3c(C[C@H]2C(=O)N(CC1=O)NC(=O)OC(C)(C)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C(OC(C)(C)C)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O6/c1-25(2,3)36-24(33)27-28-13-20(31)29-19(23(28)32)12-17-16-9-4-5-10-18(16)26-21(17)22(29)14-7-6-8-15(11-14)30(34)35/h4-11,19,22,26H,12-13H2,1-3H3,(H,27,33)/t19-,22?/m0/s1
• InChIKey: RSTAFMPVVFQLRI-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8S)-2-(3-nitrophenyl)-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)-2-(3-nitrophenyl)-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: 164252473
• PubChem CID: 16398806

CALCULATED PROPERTIES

• Acid pKa: 10.836315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8162146
• LogD (pH = 7.4): 2.8160756
• Log P: 2.8162165
• Molar Refractivity: 129.0378 cm^3
• Polarizability: 50.13396 Å^3
• Polar Surface Area: 140.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds