2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)acetic acid

• ChemBase ID: 212997
• Molecular Formular: C29H24N4O6
• Molecular Mass: 524.52406
• Monoisotopic Mass: 524.16958451
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCC(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC(=O)O
• InChI: InChI=1S/C29H24N4O6/c1-39-17-12-10-16(11-13-17)26-25-20(18-6-2-4-8-21(18)31-25)14-23-28(37)33(29(38)32(23)26)22-9-5-3-7-19(22)27(36)30-15-24(34)35/h2-13,23,26,31H,14-15H2,1H3,(H,30,36)(H,34,35)/t23-,26?/m0/s1
• InChIKey: DFOWKFQSCWZOJT-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(15S)-10-(4-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]phenyl}formamido)acetic acid
• IUPAC Traditional name: ({2-[(15S)-10-(4-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]phenyl}formamido)acetic acid

Database IDs

• PubChem SID: 164268907
• PubChem CID: 16404792

CALCULATED PROPERTIES

• Acid pKa: 3.0880642
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.44734877
• LogD (pH = 7.4): -0.63411856
• Log P: 2.8290398
• Molar Refractivity: 140.0543 cm^3
• Polarizability: 54.421326 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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