N-cyclopentyl-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]benzamide

• ChemBase ID: 209924
• Molecular Formular: C32H30N4O3
• Molecular Mass: 518.6056
• Monoisotopic Mass: 518.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCC1
• InChI: InChI=1S/C32H30N4O3/c1-19-14-16-20(17-15-19)29-28-24(22-10-4-6-12-25(22)34-28)18-27-31(38)36(32(39)35(27)29)26-13-7-5-11-23(26)30(37)33-21-8-2-3-9-21/h4-7,10-17,21,27,29,34H,2-3,8-9,18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: PBRFDQSLIOWGEK-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-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]benzamide
• IUPAC Traditional name: N-cyclopentyl-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]benzamide

Database IDs

• PubChem SID: 164265834
• PubChem CID: 16403030

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.898929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3768506
• LogD (pH = 7.4): 5.3768497
• Log P: 5.376851
• Molar Refractivity: 148.9609 cm^3
• Polarizability: 57.939816 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds