(2R)-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)propanoic acid

• ChemBase ID: 213541
• Molecular Formular: C30H26N4O5
• Molecular Mass: 522.55124
• Monoisotopic Mass: 522.19031995
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C30H26N4O5/c1-16-11-13-18(14-12-16)26-25-21(19-7-3-5-9-22(19)32-25)15-24-28(36)34(30(39)33(24)26)23-10-6-4-8-20(23)27(35)31-17(2)29(37)38/h3-14,17,24,26,32H,15H2,1-2H3,(H,31,35)(H,37,38)/t17-,24+,26?/m1/s1
• InChIKey: OUUGNSHVNGXXHX-MSPDIXHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-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)propanoic acid
• IUPAC Traditional name: (2R)-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)propanoic acid

Database IDs

• PubChem SID: 164269451
• PubChem CID: 16405103

CALCULATED PROPERTIES

• Acid pKa: 3.1301446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.726261
• LogD (pH = 7.4): 0.6119498
• Log P: 4.068897
• Molar Refractivity: 143.1262 cm^3
• Polarizability: 55.49397 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