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

C25H50N6O13 — CID 157068604

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

2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 157068604) has the molecular formula C25H50N6O13 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• PubChem CID: 157068604
• Molecular Formula: C25H50N6O13
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.34
• IUPAC Name: 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• SMILES: NCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC(O)CO)[C@@H](O)C[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/C25H50N6O13/c26-1-2-31(40)17(36)4-10-3-12(27)23(21(39)22(10)43-25-20(38)18(29)19(37)16(9-33)42-25)44-24-13(28)5-14(35)15(41-24)7-30-6-11(34)8-32/h10-16,18-25,30,32-35,37-40H,1-9,26-29H2/t10-,11?,12-,13+,14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m0/s1
• InChIKey: UDTHEGVAHVKUKO-RTJFILPSSA-N
• XLogP: -7.46
• TPSA: 335.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	-7.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 157068604) is 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

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

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

The InChIKey is UDTHEGVAHVKUKO-RTJFILPSSA-N. The full InChI is InChI=1S/C25H50N6O13/c26-1-2-31(40)17(36)4-10-3-12(27)23(21(39)22(10)43-25-20(38)18(29)19(37)16(9-33)42-25)44-24-13(28)5-14(35)15(41-24)7-30-6-11(34)8-32/h10-16,18-25,30,32-35,37-40H,1-9,26-29H2/t10-,11?,12-,13+,14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m0/s1.

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

2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 642.70 g/mol, XLogP of -7.46, 14 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 157068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).