N-(butan-2-yl)-4-[(15S)-10-(3-methoxyphenyl)-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: 211590
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NC(CC)C)cc1
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C31H30N4O4/c1-4-18(2)32-29(36)19-12-14-21(15-13-19)34-30(37)26-17-24-23-10-5-6-11-25(23)33-27(24)28(35(26)31(34)38)20-8-7-9-22(16-20)39-3/h5-16,18,26,28,33H,4,17H2,1-3H3,(H,32,36)/t18?,26-,28?/m0/s1
• InChIKey: JVHPLFNEWFWBEH-YBTNAAQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-[(15S)-10-(3-methoxyphenyl)-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: 4-[(15S)-10-(3-methoxyphenyl)-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-(sec-butyl)benzamide

Database IDs

• PubChem SID: 164267500
• PubChem CID: 16403953

CALCULATED PROPERTIES

• Acid pKa: 12.918178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.646961
• LogD (pH = 7.4): 4.6469603
• Log P: 4.6469617
• Molar Refractivity: 147.6611 cm^3
• Polarizability: 57.571045 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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