N-cyclopentyl-2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 211130
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NC1CCCC1
• InChI: InChI=1S/C31H28N4O3/c36-29(32-20-12-4-5-13-20)22-15-7-9-17-25(22)35-30(37)26-18-23-21-14-6-8-16-24(21)33-27(23)28(34(26)31(35)38)19-10-2-1-3-11-19/h1-3,6-11,14-17,20,26,28,33H,4-5,12-13,18H2,(H,32,36)/t26-,28?/m0/s1
• InChIKey: OLRYVAFMNIKDMI-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[(15S)-12,14-dioxo-10-phenyl-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)-12,14-dioxo-10-phenyl-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: 164267040
• PubChem CID: 16403676

CALCULATED PROPERTIES

• Acid pKa: 12.898929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.863429
• LogD (pH = 7.4): 4.863428
• Log P: 4.8634295
• Molar Refractivity: 143.9197 cm^3
• Polarizability: 56.174534 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds