(2S)-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)butanedioic acid

• ChemBase ID: 215210
• Molecular Formular: C31H26N4O8
• Molecular Mass: 582.56014
• Monoisotopic Mass: 582.17506381
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C31H26N4O8/c1-43-17-12-10-16(11-13-17)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: QVFXLCOUPPJSPT-ZRUXRWDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)butanedioic acid
• IUPAC Traditional name: (2S)-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)butanedioic acid

Database IDs

• PubChem SID: 164271120
• PubChem CID: 16405832

CALCULATED PROPERTIES

• Acid pKa: 3.0040293
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.46319243
• LogD (pH = 7.4): -3.2572672
• Log P: 2.7559922
• Molar Refractivity: 150.5836 cm^3
• Polarizability: 58.66481 Å^3
• Polar Surface Area: 169.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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