(2S)-N-(3-ethoxypropyl)-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]propanamide

• ChemBase ID: 207139
• Molecular Formular: C23H30N4O5
• Molecular Mass: 442.5081
• Monoisotopic Mass: 442.22162008
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOCC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCOCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C23H30N4O5/c1-5-32-12-6-10-24-20(28)14(2)27-21(29)23(3)19-16(9-11-26(23)22(27)30)17-13-15(31-4)7-8-18(17)25-19/h7-8,13-14,25H,5-6,9-12H2,1-4H3,(H,24,28)/t14-,23-/m0/s1
• InChIKey: MKWJCDNGDWHGAJ-PSLXWICFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-ethoxypropyl)-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]propanamide
• IUPAC Traditional name: (2S)-N-(3-ethoxypropyl)-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]propanamide

Database IDs

• PubChem SID: 164263049
• PubChem CID: 16401776

CALCULATED PROPERTIES

• Acid pKa: 14.990372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1005805
• LogD (pH = 7.4): 1.1005805
• Log P: 1.1005805
• Molar Refractivity: 118.6024 cm^3
• Polarizability: 46.703045 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds