N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C21H38N4O14 — CID 156615750

About N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 156615750) has the molecular formula C21H38N4O14 and a molecular weight of 570.55 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 156615750
• Molecular Formula: C21H38N4O14
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2N=C(N)N)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C21H38N4O14/c1-5-11(29)17(39-20-15(33)14(32)12(30)7(3-26)37-20)10(25-21(22)23)19(35-5)38-16-9(24-6(2)28)18(34)36-8(4-27)13(16)31/h5,7-20,26-27,29-34H,3-4H2,1-2H3,(H,24,28)(H4,22,23,25)/t5-,7+,8+,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,20+/m0/s1
• InChIKey: RUPCTQFIHSKONR-UOSJXWHQSA-N
• XLogP: -7.12
• TPSA: 301.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 156615750) is N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2N=C(N)N)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is RUPCTQFIHSKONR-UOSJXWHQSA-N. The full InChI is InChI=1S/C21H38N4O14/c1-5-11(29)17(39-20-15(33)14(32)12(30)7(3-26)37-20)10(25-21(22)23)19(35-5)38-16-9(24-6(2)28)18(34)36-8(4-27)13(16)31/h5,7-20,26-27,29-34H,3-4H2,1-2H3,(H,24,28)(H4,22,23,25)/t5-,7+,8+,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,20+/m0/s1.

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

N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 570.55 g/mol, XLogP of -7.12, 8 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-(diaminomethylideneamino)-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 156615750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).