(2S)-1-[(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]propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 210334
• Molecular Formular: C23H26N4O6
• Molecular Mass: 454.47574
• Monoisotopic Mass: 454.18523457
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C23H26N4O6/c1-12(19(28)25-9-4-5-17(25)20(29)30)27-21(31)23(2)18-14(8-10-26(23)22(27)32)15-11-13(33-3)6-7-16(15)24-18/h6-7,11-12,17,24H,4-5,8-10H2,1-3H3,(H,29,30)/t12-,17-,23-/m0/s1
• InChIKey: HGGBXCSWHOARGC-VGOTVNKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(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]propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(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]propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164266244
• PubChem CID: 16403241

CALCULATED PROPERTIES

• Acid pKa: 3.5082676
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.93352336
• LogD (pH = 7.4): -2.3226984
• Log P: 1.0502014
• Molar Refractivity: 116.2125 cm^3
• Polarizability: 45.844208 Å^3
• Polar Surface Area: 123.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds