(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]-3-methylpentanoic acid

• ChemBase ID: 208049
• Molecular Formular: C24H30N4O6
• Molecular Mass: 470.5182
• Monoisotopic Mass: 470.2165347
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C)C
• InChI: InChI=1S/C24H30N4O6/c1-6-12(2)18(21(30)31)26-20(29)13(3)28-22(32)24(4)19-15(9-10-27(24)23(28)33)16-11-14(34-5)7-8-17(16)25-19/h7-8,11-13,18,25H,6,9-10H2,1-5H3,(H,26,29)(H,30,31)/t12?,13-,18-,24-/m0/s1
• InChIKey: DABMKTQTCGRKMS-IHGDSYTBSA-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]-3-methylpentanoic 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]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164263959
• PubChem CID: 16402055

CALCULATED PROPERTIES

• Acid pKa: 3.6555512
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.2678595
• LogD (pH = 7.4): -1.2132381
• Log P: 2.1095998
• Molar Refractivity: 122.12 cm^3
• Polarizability: 48.394127 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds