(2R)-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]-2-phenylacetic acid

• ChemBase ID: 216659
• Molecular Formular: C23H25N5O4S
• Molecular Mass: 467.5407
• Monoisotopic Mass: 467.16272531
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c3ccccc3)CCSC)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C23H25N5O4S/c1-33-14-11-17(20(29)26-19(21(30)31)15-7-3-2-4-8-15)25-23(32)28-13-12-27-18-10-6-5-9-16(18)24-22(27)28/h2-10,17,19H,11-14H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t17-,19+/m0/s1
• InChIKey: VNEKXOPNBTZWCO-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-4-(methylsulfanyl)-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164272569
• PubChem CID: 16406915

CALCULATED PROPERTIES

• Acid pKa: 3.5507834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55217755
• LogD (pH = 7.4): -0.84969574
• Log P: 2.3474367
• Molar Refractivity: 123.7504 cm^3
• Polarizability: 49.052376 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds