(2S)-1-{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]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 214163
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N2[C@H](C(=O)O)CCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C32H28N4O5/c1-18-12-14-19(15-13-18)28-27-22(20-7-2-4-9-23(20)33-27)17-26-30(38)36(32(41)35(26)28)24-10-5-3-8-21(24)29(37)34-16-6-11-25(34)31(39)40/h2-5,7-10,12-15,25-26,28,33H,6,11,16-17H2,1H3,(H,39,40)/t25-,26-,28?/m0/s1
• InChIKey: ZXKWIJYSLSNFLY-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{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]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{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]benzoyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164270073
• PubChem CID: 16405290

CALCULATED PROPERTIES

• Acid pKa: 3.1871202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.052162
• LogD (pH = 7.4): 0.8938767
• Log P: 4.3415623
• Molar Refractivity: 150.8153 cm^3
• Polarizability: 58.44761 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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