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]-N-(3-methylbutyl)benzamide

• ChemBase ID: 213312
• Molecular Formular: C31H29ClN4O3
• Molecular Mass: 541.03996
• Monoisotopic Mass: 540.19281849
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: CC(CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C31H29ClN4O3/c1-18(2)14-15-33-29(37)22-11-4-6-13-25(22)36-30(38)26-17-23-21-10-3-5-12-24(21)34-27(23)28(35(26)31(36)39)19-8-7-9-20(32)16-19/h3-13,16,18,26,28,34H,14-15,17H2,1-2H3,(H,33,37)/t26-,28?/m0/s1
• InChIKey: LZNRGHNVNWQKQT-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(3-methylbutyl)benzamide
• IUPAC Traditional name: 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]-N-(3-methylbutyl)benzamide

Database IDs

• PubChem SID: 164269222
• PubChem CID: 16404986

CALCULATED PROPERTIES

• Acid pKa: 12.893491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7236905
• LogD (pH = 7.4): 5.723689
• Log P: 5.7236905
• Molar Refractivity: 150.7335 cm^3
• Polarizability: 58.757946 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds