(2S)-3-methyl-2-[(2S)-4-methyl-2-[(2S)-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]pentanamido]butanoic acid

• ChemBase ID: 210712
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C25H32N4O5/c1-13(2)12-18(21(30)27-19(14(3)4)22(31)32)29-23(33)25(5)20-16(10-11-28(25)24(29)34)15-8-6-7-9-17(15)26-20/h6-9,13-14,18-19,26H,10-12H2,1-5H3,(H,27,30)(H,31,32)/t18-,19-,25-/m0/s1
• InChIKey: VJVAHPQSCCPZMJ-MHPIHPPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-4-methyl-2-[(2S)-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]pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-4-methyl-2-[(2S)-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]pentanamido]butanoic acid

Database IDs

• PubChem SID: 164266622
• PubChem CID: 16403449

CALCULATED PROPERTIES

• Acid pKa: 3.746922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3233404
• LogD (pH = 7.4): -0.20914388
• Log P: 3.0768125
• Molar Refractivity: 124.7294 cm^3
• Polarizability: 49.529488 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds