N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide

C18H35N5O6 — CID 162851895

About N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide

N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide (PubChem CID 162851895) has the molecular formula C18H35N5O6 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide
• PubChem CID: 162851895
• Molecular Formula: C18H35N5O6
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.26
• IUPAC Name: N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide
• SMILES: CNC[C@@H]1CC[C@@H](NC(=O)CNC=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC)[C@H](OC)C[C@@H]2N)O1
• InChI: InChI=1S/C18H35N5O6/c1-20-7-10-4-5-12(23-14(25)8-22-9-24)18(28-10)29-17-11(19)6-13(27-3)15(21-2)16(17)26/h9-13,15-18,20-21,26H,4-8,19H2,1-3H3,(H,22,24)(H,23,25)/t10-,11-,12+,13+,15-,16+,17+,18-/m0/s1
• InChIKey: NKRBCHAZRNKYCR-OFTAEMBNSA-N
• XLogP: -2.98
• TPSA: 156.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide?

The IUPAC name of N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide (CID 162851895) is N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide.

What is the SMILES notation for N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide?

The canonical SMILES for N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide is CNC[C@@H]1CC[C@@H](NC(=O)CNC=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC)[C@H](OC)C[C@@H]2N)O1.

What is the InChIKey of N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide?

The InChIKey is NKRBCHAZRNKYCR-OFTAEMBNSA-N. The full InChI is InChI=1S/C18H35N5O6/c1-20-7-10-4-5-12(23-14(25)8-22-9-24)18(28-10)29-17-11(19)6-13(27-3)15(21-2)16(17)26/h9-13,15-18,20-21,26H,4-8,19H2,1-3H3,(H,22,24)(H,23,25)/t10-,11-,12+,13+,15-,16+,17+,18-/m0/s1.

What are the key properties of N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide?

N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide has a molecular weight of 417.51 g/mol, XLogP of -2.98, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide is sourced from PubChem (CID 162851895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).