N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide

C23H44N4O12 — CID 155639514

About N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide

N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide (PubChem CID 155639514) has the molecular formula C23H44N4O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
• PubChem CID: 155639514
• Molecular Formula: C23H44N4O12
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@]3(O)CO[C@@H](C)C(N)[C@H]3O)C(NCCN)[C@H]2O)OC(CO)[C@H](C)[C@@H]1O
• InChI: InChI=1S/C23H44N4O12/c1-9-12(6-28)36-21(16(17(9)31)27-11(3)30)38-19-13(7-29)37-22(15(18(19)32)26-5-4-24)39-23(34)8-35-10(2)14(25)20(23)33/h9-10,12-22,26,28-29,31-34H,4-8,24-25H2,1-3H3,(H,27,30)/t9-,10-,12?,13?,14?,15?,16?,17-,18+,19+,20+,21-,22-,23+/m0/s1
• InChIKey: UTZBWYUXOAKDKL-ZMGFLMHWSA-N
• XLogP: -5.60
• TPSA: 260.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide?

The IUPAC name of N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide (CID 155639514) is N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide is CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@]3(O)CO[C@@H](C)C(N)[C@H]3O)C(NCCN)[C@H]2O)OC(CO)[C@H](C)[C@@H]1O.

What is the InChIKey of N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide?

The InChIKey is UTZBWYUXOAKDKL-ZMGFLMHWSA-N. The full InChI is InChI=1S/C23H44N4O12/c1-9-12(6-28)36-21(16(17(9)31)27-11(3)30)38-19-13(7-29)37-22(15(18(19)32)26-5-4-24)39-23(34)8-35-10(2)14(25)20(23)33/h9-10,12-22,26,28-29,31-34H,4-8,24-25H2,1-3H3,(H,27,30)/t9-,10-,12?,13?,14?,15?,16?,17-,18+,19+,20+,21-,22-,23+/m0/s1.

What are the key properties of N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide?

N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide has a molecular weight of 568.62 g/mol, XLogP of -5.60, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-3-yl]oxy-5-(2-aminoethylamino)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide is sourced from PubChem (CID 155639514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).