(2S)-3-hydroxy-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]butanoic acid

• ChemBase ID: 208857
• Molecular Formular: C22H26N4O7
• Molecular Mass: 458.46444
• Monoisotopic Mass: 458.18014919
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(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(O)C)C
• InChI: InChI=1S/C22H26N4O7/c1-10(18(28)24-16(11(2)27)19(29)30)26-20(31)22(3)17-13(7-8-25(22)21(26)32)14-9-12(33-4)5-6-15(14)23-17/h5-6,9-11,16,23,27H,7-8H2,1-4H3,(H,24,28)(H,29,30)/t10-,11?,16-,22-/m0/s1
• InChIKey: XIRHHGLOIQTKFM-HIJPHJTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-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]butanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-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]butanoic acid

Database IDs

• PubChem SID: 164264767
• PubChem CID: 16402467

CALCULATED PROPERTIES

• Acid pKa: 3.4270551
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9144796
• LogD (pH = 7.4): -3.2487185
• Log P: 0.14720093
• Molar Refractivity: 114.4859 cm^3
• Polarizability: 45.389076 Å^3
• Polar Surface Area: 152.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds