(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]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 208873
• Molecular Formular: C23H28N4O6S
• Molecular Mass: 488.55662
• Monoisotopic Mass: 488.17295564
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)CCSC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C23H28N4O6S/c1-12(19(28)25-17(20(29)30)8-10-34-4)27-21(31)23(2)18-14(7-9-26(23)22(27)32)15-11-13(33-3)5-6-16(15)24-18/h5-6,11-12,17,24H,7-10H2,1-4H3,(H,25,28)(H,29,30)/t12-,17-,23-/m0/s1
• InChIKey: PRPHFRSRTPEINI-VGOTVNKLSA-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]-4-(methylsulfanyl)butanoic 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]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164264783
• PubChem CID: 16402475

CALCULATED PROPERTIES

• Acid pKa: 3.5835
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4823067
• LogD (pH = 7.4): -1.9197623
• Log P: 1.4289643
• Molar Refractivity: 125.6121 cm^3
• Polarizability: 49.62581 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds