(2S)-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]propanoic acid

• ChemBase ID: 210619
• Molecular Formular: C21H24N4O6
• Molecular Mass: 428.43846
• Monoisotopic Mass: 428.16958451
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C)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)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C21H24N4O6/c1-10(18(27)28)22-17(26)11(2)25-19(29)21(3)16-13(7-8-24(21)20(25)30)14-9-12(31-4)5-6-15(14)23-16/h5-6,9-11,23H,7-8H2,1-4H3,(H,22,26)(H,27,28)/t10-,11-,21-/m0/s1
• InChIKey: GMQOHLUOROULGX-HJTOQOCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]propanoic acid
• IUPAC Traditional name: (2S)-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]propanoic acid

Database IDs

• PubChem SID: 164266529
• PubChem CID: 16403396

CALCULATED PROPERTIES

• Acid pKa: 3.4770408
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2362005
• LogD (pH = 7.4): -2.60458
• Log P: 0.77753586
• Molar Refractivity: 108.5234 cm^3
• Polarizability: 42.896606 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