(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]-3-phenylpropanoic acid

• ChemBase ID: 216670
• Molecular Formular: C24H27N5O4S
• Molecular Mass: 481.56728
• Monoisotopic Mass: 481.17837537
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc3ccccc3)CCSC)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C24H27N5O4S/c1-34-14-11-18(21(30)25-19(22(31)32)15-16-7-3-2-4-8-16)27-24(33)29-13-12-28-20-10-6-5-9-17(20)26-23(28)29/h2-10,18-19H,11-15H2,1H3,(H,25,30)(H,27,33)(H,31,32)/t18-,19+/m0/s1
• InChIKey: KRHCKPJTSLTKIS-RBUKOAKNSA-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]-3-phenylpropanoic acid
• IUPAC Traditional 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-carbonylamino}butanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164272580
• PubChem CID: 16406921

CALCULATED PROPERTIES

• Acid pKa: 3.6864586
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9778447
• LogD (pH = 7.4): -0.5114896
• Log P: 2.6657312
• Molar Refractivity: 128.5054 cm^3
• Polarizability: 50.894257 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds