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

• ChemBase ID: 215395
• Molecular Formular: C31H25ClN4O5
• Molecular Mass: 569.007
• Monoisotopic Mass: 568.1513476
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N2[C@H](C(=O)O)CCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C31H25ClN4O5/c32-18-8-5-7-17(15-18)27-26-21(19-9-1-3-11-22(19)33-26)16-25-29(38)36(31(41)35(25)27)23-12-4-2-10-20(23)28(37)34-14-6-13-24(34)30(39)40/h1-5,7-12,15,24-25,27,33H,6,13-14,16H2,(H,39,40)/t24-,25-,27?/m0/s1
• InChIKey: OPUJUXSZNVCDHY-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271305
• PubChem CID: 16405994

CALCULATED PROPERTIES

• Acid pKa: 3.1871202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1427853
• LogD (pH = 7.4): 0.98449993
• Log P: 4.4321856
• Molar Refractivity: 150.5789 cm^3
• Polarizability: 58.56805 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds