2-[(2S)-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]propanamido]acetic acid

• ChemBase ID: 210416
• Molecular Formular: C20H22N4O6
• Molecular Mass: 414.41188
• Monoisotopic Mass: 414.15393444
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(=O)O)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCC(=O)O)C
• InChI: InChI=1S/C20H22N4O6/c1-10(17(27)21-9-15(25)26)24-18(28)20(2)16-12(6-7-23(20)19(24)29)13-8-11(30-3)4-5-14(13)22-16/h4-5,8,10,22H,6-7,9H2,1-3H3,(H,21,27)(H,25,26)/t10-,20-/m0/s1
• InChIKey: CEPBBEZNDKFOTF-FVINQWEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-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]propanamido]acetic acid
• IUPAC Traditional name: [(2S)-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]propanamido]acetic acid

Database IDs

• PubChem SID: 164266326
• PubChem CID: 7093843

CALCULATED PROPERTIES

• Acid pKa: 3.4494877
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8314083
• LogD (pH = 7.4): -3.1810932
• Log P: 0.20877162
• Molar Refractivity: 104.0295 cm^3
• Polarizability: 41.06623 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds