(2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid

• ChemBase ID: 209235
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C25H32N4O5/c1-6-14(4)18(22(31)32)27-21(30)19(13(2)3)29-23(33)25(5)20-16(11-12-28(25)24(29)34)15-9-7-8-10-17(15)26-20/h7-10,13-14,18-19,26H,6,11-12H2,1-5H3,(H,27,30)(H,31,32)/t14?,18-,19-,25-/m0/s1
• InChIKey: KDMLCMAVOWBBFJ-OQQQMIMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-3-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]butanamido]pentanoic acid

Database IDs

• PubChem SID: 164265145
• PubChem CID: 16402675

CALCULATED PROPERTIES

• Acid pKa: 3.7467828
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4011598
• LogD (pH = 7.4): -0.13124987
• Log P: 3.1547663
• Molar Refractivity: 124.6524 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: Derivatives & analogs of Natural Compounds