(2R)-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]-2-phenylacetic acid

• ChemBase ID: 208776
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• 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)c1ccccc1)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](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C28H30N4O5/c1-16(2)15-21(24(33)30-22(25(34)35)17-9-5-4-6-10-17)32-26(36)28(3)23-19(13-14-31(28)27(32)37)18-11-7-8-12-20(18)29-23/h4-12,16,21-22,29H,13-15H2,1-3H3,(H,30,33)(H,34,35)/t21-,22+,28-/m0/s1
• InChIKey: ZFZSSNJEHXIXAP-TYPXCFOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-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]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(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](phenyl)acetic acid

Database IDs

• PubChem SID: 164264686
• PubChem CID: 16402424

CALCULATED PROPERTIES

• Acid pKa: 3.6206088
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6815094
• LogD (pH = 7.4): 0.2212446
• Log P: 3.5569825
• Molar Refractivity: 135.5978 cm^3
• Polarizability: 53.581463 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds