N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C28H51N3O21 — CID 162068759

About N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 162068759) has the molecular formula C28H51N3O21 and a molecular weight of 765.72 g/mol. Its IUPAC name is N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• PubChem CID: 162068759
• Molecular Formula: C28H51N3O21
• Molecular Weight: 765.72 g/mol
• Exact Mass: 765.30
• IUPAC Name: N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• SMILES: COC1C(CO)O[C@@H](OC2C(CO)OC(OC3C(CO)O[C@@H](OC)C(NC(C)=O)C3O)C(N)[C@H]2O)C(N)C1O.O=C(O)C1OC(O)[C@@H](O)[C@@H](O)C1O
• InChI: InChI=1S/C22H41N3O14.C6H10O7/c1-7(29)25-13-16(32)19(10(6-28)37-22(13)34-3)39-21-12(24)15(31)18(9(5-27)36-21)38-20-11(23)14(30)17(33-2)8(4-26)35-20;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h8-22,26-28,30-32H,4-6,23-24H2,1-3H3,(H,25,29);1-4,6-9,12H,(H,10,11)/t8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20+,21?,22-;1-,2?,3-,4?,6?/m10/s1
• InChIKey: ZAUKXANBEXJSAQ-OYWYQSNWSA-N
• XLogP: -9.32
• TPSA: 394.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.72
LogP ≤ 5	-9.32
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The IUPAC name of N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 162068759) is N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

What is the SMILES notation for N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The canonical SMILES for N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is COC1C(CO)O[C@@H](OC2C(CO)OC(OC3C(CO)O[C@@H](OC)C(NC(C)=O)C3O)C(N)[C@H]2O)C(N)C1O.O=C(O)C1OC(O)[C@@H](O)[C@@H](O)C1O.

What is the InChIKey of N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The InChIKey is ZAUKXANBEXJSAQ-OYWYQSNWSA-N. The full InChI is InChI=1S/C22H41N3O14.C6H10O7/c1-7(29)25-13-16(32)19(10(6-28)37-22(13)34-3)39-21-12(24)15(31)18(9(5-27)36-21)38-20-11(23)14(30)17(33-2)8(4-26)35-20;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h8-22,26-28,30-32H,4-6,23-24H2,1-3H3,(H,25,29);1-4,6-9,12H,(H,10,11)/t8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20+,21?,22-;1-,2?,3-,4?,6?/m10/s1.

What are the key properties of N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 765.72 g/mol, XLogP of -9.32, 11 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162068759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).