5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}pentanamide

• ChemBase ID: 162126
• Molecular Formular: C28H51N7O11S
• Molecular Mass: 693.80984
• Monoisotopic Mass: 693.33672649
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCC1[C@H](CC([C@H](O1)O[C@H]1C(C([C@@H](C[C@@H]1N)N)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)N)O)O)N)O
• Canonical SMILES: OCC1O[C@H](OC2[C@H](N)C[C@@H]([C@H](C2O)O[C@H]2OC(CNC(=O)CCCC[C@@H]3SC[C@H]4[C@@H]3NC(=O)N4)[C@H](CC2N)O)N)C([C@H]([C@@H]1O)N)O
• InChI: InChI=1S/C28H51N7O11S/c29-10-5-11(30)25(46-27-22(40)19(32)21(39)16(8-36)44-27)23(41)24(10)45-26-12(31)6-14(37)15(43-26)7-33-18(38)4-2-1-3-17-20-13(9-47-17)34-28(42)35-20/h10-17,19-27,36-37,39-41H,1-9,29-32H2,(H,33,38)(H2,34,35,42)/t10-,11-,12?,13+,14+,15?,16?,17+,19+,20+,21-,22?,23?,24-,25?,26-,27-/m1/s1
• InChIKey: DNMIHSPKPKIPBY-CRVMCYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-{[(3S,6R)-5-amino-6-{[(1R,4R,6R)-4,6-diamino-3-{[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}pentanamide
• Synonyms: Biotinyl Tobramycin Amide

Database IDs

• CAS Number: 419573-18-5
• PubChem SID: 162256261
• PubChem CID: 71314013

CALCULATED PROPERTIES

• Acid pKa: 12.517354
• H Acceptors: 15
• H Donor: 12
• LogD (pH = 5.5): -17.053886
• LogD (pH = 7.4): -11.577752
• Log P: -6.115885
• Molar Refractivity: 163.5459 cm^3
• Polarizability: 67.548775 Å^3
• Polar Surface Area: 312.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer