[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate

C27H46N6O10S2 — CID 138712164

IUPAC[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](OC(=O)CCCSSc4ccccn4)[C@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C27H46N6O10S2/c28-10-16-15(35)9-14(31)26(39-16)42-23-12(29)8-13(30)24(22(23)38)43-27-21(37)20(32)25(17(11-34)40-27)41-19(36)5-3-7-44-45-18-4-1-2-6-33-18/h1-2,4,6,12-17,20-27,34-35,37-38H,3,5,7-11,28-32H2/t12-,13+,14+,15-,16+,17-,20+,21-,22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyRYRRLLJGQKVYPY-MHDIIKKZSA-N
MW678.83 g/mol
LogP-3.13
Rot. Bonds13

About [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate

[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate (PubChem CID 138712164) has the molecular formula C27H46N6O10S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate
PubChem CID138712164
Molecular FormulaC27H46N6O10S2
Molecular Weight678.83 g/mol
Exact Mass678.27
IUPAC Name[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](OC(=O)CCCSSc4ccccn4)[C@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C27H46N6O10S2/c28-10-16-15(35)9-14(31)26(39-16)42-23-12(29)8-13(30)24(22(23)38)43-27-21(37)20(32)25(17(11-34)40-27)41-19(36)5-3-7-44-45-18-4-1-2-6-33-18/h1-2,4,6,12-17,20-27,34-35,37-38H,3,5,7-11,28-32H2/t12-,13+,14+,15-,16+,17-,20+,21-,22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyRYRRLLJGQKVYPY-MHDIIKKZSA-N
XLogP-3.13
TPSA287.13 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 5-3.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate (CID 138712164) is [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](OC(=O)CCCSSc4ccccn4)[C@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate?
The InChIKey is RYRRLLJGQKVYPY-MHDIIKKZSA-N. The full InChI is InChI=1S/C27H46N6O10S2/c28-10-16-15(35)9-14(31)26(39-16)42-23-12(29)8-13(30)24(22(23)38)43-27-21(37)20(32)25(17(11-34)40-27)41-19(36)5-3-7-44-45-18-4-1-2-6-33-18/h1-2,4,6,12-17,20-27,34-35,37-38H,3,5,7-11,28-32H2/t12-,13+,14+,15-,16+,17-,20+,21-,22-,23+,24-,25-,26+,27-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate?
[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate has a molecular weight of 678.83 g/mol, XLogP of -3.13, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate is sourced from PubChem (CID 138712164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).