(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide

C22H43N9O9 — CID 71173290

About (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide (PubChem CID 71173290) has the molecular formula C22H43N9O9 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide
• PubChem CID: 71173290
• Molecular Formula: C22H43N9O9
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.32
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide
• SMILES: [N-]=[N+]=NC1C(O[C@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O
• InChI: InChI=1S/C22H43N9O9/c23-4-3-12(33)20(36)29-11-5-10(26)18(39-21-9(25)2-1-8(6-24)37-21)15(30-31-28)19(11)40-22-17(35)14(27)16(34)13(7-32)38-22/h8-19,21-22,32-35H,1-7,23-27H2,(H,29,36)/t8?,9?,10-,11+,12-,13?,14-,15?,16+,17?,18?,19-,21+,22+/m0/s1
• InChIKey: JSUODJNAXOIRIQ-LWIUIZGVSA-N
• XLogP: -5.08
• TPSA: 325.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide (CID 71173290) is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide is [N-]=[N+]=NC1C(O[C@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide?

The InChIKey is JSUODJNAXOIRIQ-LWIUIZGVSA-N. The full InChI is InChI=1S/C22H43N9O9/c23-4-3-12(33)20(36)29-11-5-10(26)18(39-21-9(25)2-1-8(6-24)37-21)15(30-31-28)19(11)40-22-17(35)14(27)16(34)13(7-32)38-22/h8-19,21-22,32-35H,1-7,23-27H2,(H,29,36)/t8?,9?,10-,11+,12-,13?,14-,15?,16+,17?,18?,19-,21+,22+/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide has a molecular weight of 577.64 g/mol, XLogP of -5.08, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 71173290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).