(2S)-2-({2-[(15S)-10-(4-methylphenyl)-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)butanedioic acid

• ChemBase ID: 214904
• Molecular Formular: C31H26N4O7
• Molecular Mass: 566.56074
• Monoisotopic Mass: 566.18014919
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H26N4O7/c1-16-10-12-17(13-11-16)27-26-20(18-6-2-4-8-21(18)32-26)14-24-29(39)35(31(42)34(24)27)23-9-5-3-7-19(23)28(38)33-22(30(40)41)15-25(36)37/h2-13,22,24,27,32H,14-15H2,1H3,(H,33,38)(H,36,37)(H,40,41)/t22-,24-,27?/m0/s1
• InChIKey: SEANBJSWHAWGJC-ZRUXRWDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(4-methylphenyl)-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)butanedioic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(4-methylphenyl)-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)butanedioic acid

Database IDs

• PubChem SID: 164270814
• PubChem CID: 16405567

CALCULATED PROPERTIES

• Acid pKa: 3.0040293
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.20790023
• LogD (pH = 7.4): -2.5861745
• Log P: 3.4270847
• Molar Refractivity: 149.1616 cm^3
• Polarizability: 57.886066 Å^3
• Polar Surface Area: 160.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds