(2S)-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]-3-phenylpropanoic acid

• ChemBase ID: 209854
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H30N4O5/c1-16(2)22(24(33)30-21(25(34)35)15-17-9-5-4-6-10-17)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: ICQSMOIRUNOHQP-VPYPWEPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-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]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265764
• PubChem CID: 16402992

CALCULATED PROPERTIES

• Acid pKa: 3.7086372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6885666
• LogD (pH = 7.4): 0.17705564
• Log P: 3.4790287
• Molar Refractivity: 135.6748 cm^3
• Polarizability: 53.585247 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