(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]pentanoic acid

• ChemBase ID: 210730
• Molecular Formular: C26H34N4O5
• Molecular Mass: 482.57196
• Monoisotopic Mass: 482.25292021
• 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(CC)C)CC(C)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)CC(C)C)C
• InChI: InChI=1S/C26H34N4O5/c1-6-15(4)20(23(32)33)28-22(31)19(13-14(2)3)30-24(34)26(5)21-17(11-12-29(26)25(30)35)16-9-7-8-10-18(16)27-21/h7-10,14-15,19-20,27H,6,11-13H2,1-5H3,(H,28,31)(H,32,33)/t15?,19-,20-,26-/m0/s1
• InChIKey: LWGYAZPEGOXNGS-UKERMSRTSA-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]pentanoic 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]pentanoic acid

Database IDs

• PubChem SID: 164266640
• PubChem CID: 16403459

CALCULATED PROPERTIES

• Acid pKa: 3.7929072
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8123348
• LogD (pH = 7.4): 0.2557556
• Log P: 3.5213811
• Molar Refractivity: 129.3304 cm^3
• Polarizability: 51.366817 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds