N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C15H28N2O10 — CID 71716624

IUPACN-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@@H](CN)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H28N2O10/c1-5(19)17-8-10(21)13(6(3-16)25-14(8)24-2)27-15-12(23)11(22)9(20)7(4-18)26-15/h6-15,18,20-23H,3-4,16H2,1-2H3,(H,17,19)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-/m0/s1
InChIKeyBEFWKCBTHMLIFG-YHOZVVGESA-N
MW396.39 g/mol
LogP-4.63
Rot. Bonds6

About N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 71716624) has the molecular formula C15H28N2O10 and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID71716624
Molecular FormulaC15H28N2O10
Molecular Weight396.39 g/mol
Exact Mass396.17
IUPAC NameN-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@@H](CN)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H28N2O10/c1-5(19)17-8-10(21)13(6(3-16)25-14(8)24-2)27-15-12(23)11(22)9(20)7(4-18)26-15/h6-15,18,20-23H,3-4,16H2,1-2H3,(H,17,19)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-/m0/s1
InChIKeyBEFWKCBTHMLIFG-YHOZVVGESA-N
XLogP-4.63
TPSA193.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500396.39
LogP ≤ 5-4.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 71716624) is N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CO[C@@H]1O[C@@H](CN)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is BEFWKCBTHMLIFG-YHOZVVGESA-N. The full InChI is InChI=1S/C15H28N2O10/c1-5(19)17-8-10(21)13(6(3-16)25-14(8)24-2)27-15-12(23)11(22)9(20)7(4-18)26-15/h6-15,18,20-23H,3-4,16H2,1-2H3,(H,17,19)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-/m0/s1.
What are the key properties of N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 396.39 g/mol, XLogP of -4.63, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 71716624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).