2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 215591
• Molecular Formular: C32H30N4O5
• Molecular Mass: 550.6044
• Monoisotopic Mass: 550.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C32H30N4O5/c1-40-20-9-6-8-19(16-20)29-28-24(22-11-2-4-13-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-14-5-3-12-23(26)30(37)33-18-21-10-7-15-41-21/h2-6,8-9,11-14,16,21,27,29,34H,7,10,15,17-18H2,1H3,(H,33,37)/t21?,27-,29?/m0/s1
• InChIKey: KTUQHZGGWLWRQB-SRBKWPPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

Database IDs

• PubChem SID: 164271501
• PubChem CID: 16406165

CALCULATED PROPERTIES

• Acid pKa: 12.891273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7696452
• LogD (pH = 7.4): 3.769644
• Log P: 3.7696455
• Molar Refractivity: 152.2244 cm^3
• Polarizability: 59.378887 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds