(2R)-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]-2-phenylacetic acid

• ChemBase ID: 209640
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C27H28N4O5/c1-15(2)21(23(32)29-20(24(33)34)16-9-5-4-6-10-16)31-25(35)27(3)22-18(13-14-30(27)26(31)36)17-11-7-8-12-19(17)28-22/h4-12,15,20-21,28H,13-14H2,1-3H3,(H,29,32)(H,33,34)/t20-,21+,27+/m1/s1
• InChIKey: AGEVFDPCVCSAAH-BUEREQSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265550
• PubChem CID: 16402879

CALCULATED PROPERTIES

• Acid pKa: 3.5739024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2698436
• LogD (pH = 7.4): -0.16160369
• Log P: 3.1903675
• Molar Refractivity: 130.9198 cm^3
• Polarizability: 51.742702 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds