(2S)-3-hydroxy-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: 210038
• Molecular Formular: C24H30N4O6
• Molecular Mass: 470.5182
• Monoisotopic Mass: 470.2165347
• 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(O)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(O)C)C
• InChI: InChI=1S/C24H30N4O6/c1-12(2)11-17(20(30)26-18(13(3)29)21(31)32)28-22(33)24(4)19-15(9-10-27(24)23(28)34)14-7-5-6-8-16(14)25-19/h5-8,12-13,17-18,25,29H,9-11H2,1-4H3,(H,26,30)(H,31,32)/t13?,17-,18-,24-/m0/s1
• InChIKey: FRPIPAYRUDMHAV-YWYPJXBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-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-hydroxy-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: 164265948
• PubChem CID: 16403081

CALCULATED PROPERTIES

• Acid pKa: 3.5891557
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.34683472
• LogD (pH = 7.4): -1.7878124
• Log P: 1.5589824
• Molar Refractivity: 121.6963 cm^3
• Polarizability: 48.340275 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds