2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

C25H51N7O13 — CID 157343459

About 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 157343459) has the molecular formula C25H51N7O13 and a molecular weight of 657.72 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• PubChem CID: 157343459
• Molecular Formula: C25H51N7O13
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.35
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• SMILES: NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCC(N)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C25H51N7O13/c26-1-2-32(41)14(35)4-9-3-11(28)23(21(40)22(9)44-25-20(39)15(29)17(36)13(8-34)43-25)45-24-16(30)19(38)18(37)12(42-24)6-31-5-10(27)7-33/h9-13,15-25,31,33-34,36-41H,1-8,26-30H2/t9-,10?,11-,12+,13+,15-,16+,17+,18+,19+,20+,21+,22-,23?,24+,25+/m0/s1
• InChIKey: BCGINDJGVQYXPF-KYPYSGRDSA-N
• XLogP: -8.52
• TPSA: 361.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	-8.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 157343459) is 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

What is the SMILES notation for 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCC(N)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The InChIKey is BCGINDJGVQYXPF-KYPYSGRDSA-N. The full InChI is InChI=1S/C25H51N7O13/c26-1-2-32(41)14(35)4-9-3-11(28)23(21(40)22(9)44-25-20(39)15(29)17(36)13(8-34)43-25)45-24-16(30)19(38)18(37)12(42-24)6-31-5-10(27)7-33/h9-13,15-25,31,33-34,36-41H,1-8,26-30H2/t9-,10?,11-,12+,13+,15-,16+,17+,18+,19+,20+,21+,22-,23?,24+,25+/m0/s1.

What are the key properties of 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 657.72 g/mol, XLogP of -8.52, 14 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 157343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).