(2S)-N-[(3,4-dimethoxyphenyl)methyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 195944
• Molecular Formular: C26H34N4O5S
• Molecular Mass: 514.63696
• Monoisotopic Mass: 514.22499121
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCc4cc(c(cc4)OC)OC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(c(c1)OC)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H34N4O5S/c1-34-22-8-7-17(12-23(22)35-2)13-27-25(32)20(9-10-36-3)28-26(33)29-14-18-11-19(16-29)21-5-4-6-24(31)30(21)15-18/h4-8,12,18-20H,9-11,13-16H2,1-3H3,(H,27,32)(H,28,33)/t18-,19+,20+/m1/s1
• InChIKey: SXTXXGZKRSRLSZ-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164251854
• PubChem CID: 1799710

CALCULATED PROPERTIES

• Acid pKa: 14.422285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7442588
• LogD (pH = 7.4): 0.7442591
• Log P: 0.7442592
• Molar Refractivity: 141.9927 cm^3
• Polarizability: 53.70162 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds