N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid

C32H60BF3N6O9S — CID 59929000

About N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid

N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid (PubChem CID 59929000) has the molecular formula C32H60BF3N6O9S and a molecular weight of 772.74 g/mol. Its IUPAC name is N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid
• PubChem CID: 59929000
• Molecular Formula: C32H60BF3N6O9S
• Molecular Weight: 772.74 g/mol
• Exact Mass: 772.42
• IUPAC Name: N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid
• SMILES: CB(O)NCCCCC(NC(=O)C(F)(F)F)C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCS[C@@H]1OC(CO)[C@H](O)C(O)C1N
• InChI: InChI=1S/C32H60BF3N6O9S/c1-33(50)41-19-11-7-13-22(42-31(49)32(34,35)36)29(48)40-18-9-3-6-15-24(44)38-16-8-2-5-14-25(45)39-17-10-4-12-20-52-30-26(37)28(47)27(46)23(21-43)51-30/h22-23,26-28,30,41,43,46-47,50H,2-21,37H2,1H3,(H,38,44)(H,39,45)(H,40,48)(H,42,49)/t22?,23?,26?,27-,28?,30-/m0/s1
• InChIKey: JMDBNCSBXPMTLX-VZTKEUGRSA-N
• XLogP: 0.04
• TPSA: 244.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?

The IUPAC name of N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid (CID 59929000) is N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid.

What is the SMILES notation for N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?

The canonical SMILES for N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid is CB(O)NCCCCC(NC(=O)C(F)(F)F)C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCS[C@@H]1OC(CO)[C@H](O)C(O)C1N.

What is the InChIKey of N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?

The InChIKey is JMDBNCSBXPMTLX-VZTKEUGRSA-N. The full InChI is InChI=1S/C32H60BF3N6O9S/c1-33(50)41-19-11-7-13-22(42-31(49)32(34,35)36)29(48)40-18-9-3-6-15-24(44)38-16-8-2-5-14-25(45)39-17-10-4-12-20-52-30-26(37)28(47)27(46)23(21-43)51-30/h22-23,26-28,30,41,43,46-47,50H,2-21,37H2,1H3,(H,38,44)(H,39,45)(H,40,48)(H,42,49)/t22?,23?,26?,27-,28?,30-/m0/s1.

What are the key properties of N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?

N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid has a molecular weight of 772.74 g/mol, XLogP of 0.04, 28 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid is sourced from PubChem (CID 59929000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).