(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol

C22H44N2O11 — CID 15954069

IUPAC(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCC[C@@H](CO)NCC[C@H]1O[C@H](O[C@H]2O[C@H](CCN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H44N2O11/c1-3-11(9-25)23-7-5-13-15(27)17(29)19(31)21(33-13)35-22-20(32)18(30)16(28)14(34-22)6-8-24-12(4-2)10-26/h11-32H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyCNBZKTNWZZABHM-OKQCWHBESA-N
MW512.60 g/mol
LogP-3.88
Rot. Bonds14

About (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 15954069) has the molecular formula C22H44N2O11 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID15954069
Molecular FormulaC22H44N2O11
Molecular Weight512.60 g/mol
Exact Mass512.29
IUPAC Name(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol
SMILESCC[C@@H](CO)NCC[C@H]1O[C@H](O[C@H]2O[C@H](CCN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H44N2O11/c1-3-11(9-25)23-7-5-13-15(27)17(29)19(31)21(33-13)35-22-20(32)18(30)16(28)14(34-22)6-8-24-12(4-2)10-26/h11-32H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyCNBZKTNWZZABHM-OKQCWHBESA-N
XLogP-3.88
TPSA213.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 5-3.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol (CID 15954069) is (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol is CC[C@@H](CO)NCC[C@H]1O[C@H](O[C@H]2O[C@H](CCN[C@@H](CC)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is CNBZKTNWZZABHM-OKQCWHBESA-N. The full InChI is InChI=1S/C22H44N2O11/c1-3-11(9-25)23-7-5-13-15(27)17(29)19(31)21(33-13)35-22-20(32)18(30)16(28)14(34-22)6-8-24-12(4-2)10-26/h11-32H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 512.60 g/mol, XLogP of -3.88, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 15954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).