(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide

• ChemBase ID: 127989
• Molecular Formular: C26H42N4O5S2
• Molecular Mass: 554.76548
• Monoisotopic Mass: 554.25966246
• SMILES: CC1(C)[C@@]2(CS(=O)(=O)N3CCN(c4ccccc4C)CC3)CC[C@@H]1C[C@@H]2NC(=O)[C@H](CCS(=O)(=O)C)N
• Canonical SMILES: O=C([C@H](CCS(=O)(=O)C)N)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
• InChI: InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
• InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
• Synonyms: L-368,899

Database IDs

• CAS Number: 148927-60-0
• PubChem SID: 162222305
• PubChem CID: 132857; 9872389
• Wikipedia Title: L-368,899

CALCULATED PROPERTIES

• Acid pKa: 14.921848
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7755988
• LogD (pH = 7.4): -0.1306271
• Log P: 0.28266034
• Molar Refractivity: 145.9543 cm^3
• Polarizability: 58.2996 Å^3
• Polar Surface Area: 129.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false