N-(heptan-2-yl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 202256
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC(CCCCC)C)cccc1
• Canonical SMILES: CCCCCC(NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C29H34N4O4/c1-5-6-7-10-18(2)30-26(34)21-11-8-9-12-24(21)33-27(35)29(3)25-20(15-16-32(29)28(33)36)22-17-19(37-4)13-14-23(22)31-25/h8-9,11-14,17-18,31H,5-7,10,15-16H2,1-4H3,(H,30,34)/t18?,29-/m0/s1
• InChIKey: MOZXKEVXOYWHPE-MPRLKSRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(heptan-2-yl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(heptan-2-yl)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164258166
• PubChem CID: 16400048

CALCULATED PROPERTIES

• Acid pKa: 14.186596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6291933
• LogD (pH = 7.4): 4.6291933
• Log P: 4.6291933
• Molar Refractivity: 141.8946 cm^3
• Polarizability: 55.346817 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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