2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide

C22H42N4O9S — CID 155171733

About 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide

2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide (PubChem CID 155171733) has the molecular formula C22H42N4O9S and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide
• PubChem CID: 155171733
• Molecular Formula: C22H42N4O9S
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide
• SMILES: C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCO)O3)[C@@H](N)C[C@H]2NS(=O)(=O)CCN)[C@H](O)C1
• InChI: InChI=1S/C22H42N4O9S/c1-13-9-17(28)22(32-12-13)35-21-16(26-36(30,31)8-5-23)10-15(24)20(19(21)29)34-18-4-2-3-14(33-18)11-25-6-7-27/h3,13,15-22,25-29H,2,4-12,23-24H2,1H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+/m0/s1
• InChIKey: HIWSAYAFWROLOY-JITVKSCMSA-N
• XLogP: -2.56
• TPSA: 207.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide?

The IUPAC name of 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide (CID 155171733) is 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide.

What is the SMILES notation for 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide?

The canonical SMILES for 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide is C[C@@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCO)O3)[C@@H](N)C[C@H]2NS(=O)(=O)CCN)[C@H](O)C1.

What is the InChIKey of 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide?

The InChIKey is HIWSAYAFWROLOY-JITVKSCMSA-N. The full InChI is InChI=1S/C22H42N4O9S/c1-13-9-17(28)22(32-12-13)35-21-16(26-36(30,31)8-5-23)10-15(24)20(19(21)29)34-18-4-2-3-14(33-18)11-25-6-7-27/h3,13,15-22,25-29H,2,4-12,23-24H2,1H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+/m0/s1.

What are the key properties of 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide?

2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide has a molecular weight of 538.66 g/mol, XLogP of -2.56, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-4-[[(2S)-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxycyclohexyl]ethanesulfonamide is sourced from PubChem (CID 155171733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).