methyl 2-[(15S)-10-[4-(methoxycarbonyl)phenyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 199286
• Molecular Formular: C29H23N3O6
• Molecular Mass: 509.50942
• Monoisotopic Mass: 509.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C29H23N3O6/c1-37-27(34)17-13-11-16(12-14-17)25-24-20(18-7-3-5-9-21(18)30-24)15-23-26(33)32(29(36)31(23)25)22-10-6-4-8-19(22)28(35)38-2/h3-14,23,25,30H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: KOVGSZYIPSIDNG-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10-[4-(methoxycarbonyl)phenyl]-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]benzoate
• IUPAC Traditional name: methyl 2-[(15S)-10-[4-(methoxycarbonyl)phenyl]-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]benzoate

Database IDs

• PubChem SID: 164255196
• PubChem CID: 16399373

CALCULATED PROPERTIES

• Acid pKa: 12.919165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4413652
• LogD (pH = 7.4): 4.441364
• Log P: 4.4413652
• Molar Refractivity: 137.582 cm^3
• Polarizability: 53.701935 Å^3
• Polar Surface Area: 109.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers & Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds