2-({2-[(15S)-10-(3-chlorophenyl)-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: 212026
• Molecular Formular: C28H21ClN4O5
• Molecular Mass: 528.94314
• Monoisotopic Mass: 528.12004747
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H21ClN4O5/c29-16-7-5-6-15(12-16)25-24-19(17-8-1-3-10-20(17)31-24)13-22-27(37)33(28(38)32(22)25)21-11-4-2-9-18(21)26(36)30-14-23(34)35/h1-12,22,25,31H,13-14H2,(H,30,36)(H,34,35)/t22-,25?/m0/s1
• InChIKey: JITMHWRCFUNLSY-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(15S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 164267936
• PubChem CID: 16404211

CALCULATED PROPERTIES

• Acid pKa: 3.0880642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2090647
• LogD (pH = 7.4): 0.12759736
• Log P: 3.5907557
• Molar Refractivity: 138.3959 cm^3
• Polarizability: 53.780266 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds