2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

C26H51N7O9 — CID 159901965

About 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 159901965) has the molecular formula C26H51N7O9 and a molecular weight of 605.73 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• PubChem CID: 159901965
• Molecular Formula: C26H51N7O9
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.37
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](OC2[C@H](CC(=O)N(O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3NCCCN)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C26H51N7O9/c1-26(37)13-39-25(20(36)23(26)31-2)41-21-14(11-18(34)33(38)9-7-28)10-16(30)22(19(21)35)42-24-17(32-8-3-6-27)5-4-15(12-29)40-24/h4,14,16-17,19-25,31-32,35-38H,3,5-13,27-30H2,1-2H3/t14-,16-,17+,19+,20+,21?,22?,23+,24+,25+,26-/m0/s1
• InChIKey: FZYGTSVLPFNJLU-WJTIGJETSA-N
• XLogP: -4.02
• TPSA: 266.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 159901965) is 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)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-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is CN[C@@H]1[C@@H](O)[C@@H](OC2[C@H](CC(=O)N(O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3NCCCN)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The InChIKey is FZYGTSVLPFNJLU-WJTIGJETSA-N. The full InChI is InChI=1S/C26H51N7O9/c1-26(37)13-39-25(20(36)23(26)31-2)41-21-14(11-18(34)33(38)9-7-28)10-16(30)22(19(21)35)42-24-17(32-8-3-6-27)5-4-15(12-29)40-24/h4,14,16-17,19-25,31-32,35-38H,3,5-13,27-30H2,1-2H3/t14-,16-,17+,19+,20+,21?,22?,23+,24+,25+,26-/m0/s1.

What are the key properties of 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 605.73 g/mol, XLogP of -4.02, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 159901965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).