N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide

C25H44N2O7 — CID 71209686

IUPACN-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide
SMILESCCC1O[C@H](C)C(NC(C)=O)[C@@H](O[C@H](C)C(C)=O)[C@@H]1O[C@@H]1O[C@@H](CC)[C@@H](C)C(C)C1NC(C)=O
InChIInChI=1S/C25H44N2O7/c1-10-19-12(3)13(4)21(26-17(8)29)25(33-19)34-23-20(11-2)31-16(7)22(27-18(9)30)24(23)32-15(6)14(5)28/h12-13,15-16,19-25H,10-11H2,1-9H3,(H,26,29)(H,27,30)/t12-,13?,15+,16+,19-,20?,21?,22?,23+,24+,25-/m0/s1
InChIKeyYLJSWUNSHLRUPD-CONOSEERSA-N
MW484.63 g/mol
LogP2.35
Rot. Bonds9

About N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide

N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide (PubChem CID 71209686) has the molecular formula C25H44N2O7 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide
PubChem CID71209686
Molecular FormulaC25H44N2O7
Molecular Weight484.63 g/mol
Exact Mass484.31
IUPAC NameN-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide
SMILESCCC1O[C@H](C)C(NC(C)=O)[C@@H](O[C@H](C)C(C)=O)[C@@H]1O[C@@H]1O[C@@H](CC)[C@@H](C)C(C)C1NC(C)=O
InChIInChI=1S/C25H44N2O7/c1-10-19-12(3)13(4)21(26-17(8)29)25(33-19)34-23-20(11-2)31-16(7)22(27-18(9)30)24(23)32-15(6)14(5)28/h12-13,15-16,19-25H,10-11H2,1-9H3,(H,26,29)(H,27,30)/t12-,13?,15+,16+,19-,20?,21?,22?,23+,24+,25-/m0/s1
InChIKeyYLJSWUNSHLRUPD-CONOSEERSA-N
XLogP2.35
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
CID 146030377
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
CID 90352132
N-[(2S,4S,5R)-2-[(3R,4R,6S)-5-acetamido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide;(3R,4S)-2-ethyl-6-[[(3R,4R,6S)-2-ethyl-3,6-dimethyl-3,4,5,6-tetrahydro-2H-pyran-5-id-4-yl]oxy]-3,4,5-trimethyloxane;N-[(2S,4S,5R)-6-ethyl-2-[(3R,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]acetamide;(3S,4R,6S)-2-ethyl-3-[[(4R,5R)-6-ethyl-5-[(4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyl-3,4,5,6-tetrahydro-2H-pyran-3-id-2-yl]oxy]-4,5,6-trimethyloxane;(3R,4R,6S)-2-ethyl-3-[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane;bis(yttrium)
CID 159712469
N-[(2S,4R,5S)-2-[(3S,6S)-5-acetamido-6-[(3S,4S,6S)-5-acetamido-6-methyl-4-phenylmethoxy-2-[[(2R,5S,6S)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2S,5R)-3-acetamido-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-3-yl]acetamide
CID 146032752
N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide
CID 134837701
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 3550023
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
N-[(2R,5S)-2-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58741227
[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate
CID 59972998
[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
CID 118000434

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide (CID 71209686) is N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide is CCC1O[C@H](C)C(NC(C)=O)[C@@H](O[C@H](C)C(C)=O)[C@@H]1O[C@@H]1O[C@@H](CC)[C@@H](C)C(C)C1NC(C)=O.
What is the InChIKey of N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide?
The InChIKey is YLJSWUNSHLRUPD-CONOSEERSA-N. The full InChI is InChI=1S/C25H44N2O7/c1-10-19-12(3)13(4)21(26-17(8)29)25(33-19)34-23-20(11-2)31-16(7)22(27-18(9)30)24(23)32-15(6)14(5)28/h12-13,15-16,19-25H,10-11H2,1-9H3,(H,26,29)(H,27,30)/t12-,13?,15+,16+,19-,20?,21?,22?,23+,24+,25-/m0/s1.
What are the key properties of N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide?
N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide has a molecular weight of 484.63 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide is sourced from PubChem (CID 71209686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).