2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C30H52N2O13Si — CID 11763826

IUPAC2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)N[C@H]1[C@@H](OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52N2O13Si/c1-18(33)31-24-26(43-21(4)36)25(42-20(3)35)23(17-41-19(2)34)44-28(24)40-14-12-11-13-22(32-29(38)45-30(5,6)7)27(37)39-15-16-46(8,9)10/h22-26,28H,11-17H2,1-10H3,(H,31,33)(H,32,38)/t22-,23+,24+,25-,26+,28-/m0/s1
InChIKeyVYGXMDWLGHNJCI-QDNGFUOWSA-N
MW676.83 g/mol
LogP2.60
Rot. Bonds16

About 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 11763826) has the molecular formula C30H52N2O13Si and a molecular weight of 676.83 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID11763826
Molecular FormulaC30H52N2O13Si
Molecular Weight676.83 g/mol
Exact Mass676.32
IUPAC Name2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)N[C@H]1[C@@H](OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H52N2O13Si/c1-18(33)31-24-26(43-21(4)36)25(42-20(3)35)23(17-41-19(2)34)44-28(24)40-14-12-11-13-22(32-29(38)45-30(5,6)7)27(37)39-15-16-46(8,9)10/h22-26,28H,11-17H2,1-10H3,(H,31,33)(H,32,38)/t22-,23+,24+,25-,26+,28-/m0/s1
InChIKeyVYGXMDWLGHNJCI-QDNGFUOWSA-N
XLogP2.60
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[5-acetamido-3,4-diacetyloxy-6-(6,6-dimethyl-5-oxoheptoxy)oxan-2-yl]methyl acetate
CID 170271257
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]ethoxy]oxan-2-yl]methyl acetate
CID 101243814
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
CID 160616630
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate
CID 164979980
[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
CID 59018970

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 11763826) is 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(=O)N[C@H]1[C@@H](OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is VYGXMDWLGHNJCI-QDNGFUOWSA-N. The full InChI is InChI=1S/C30H52N2O13Si/c1-18(33)31-24-26(43-21(4)36)25(42-20(3)35)23(17-41-19(2)34)44-28(24)40-14-12-11-13-22(32-29(38)45-30(5,6)7)27(37)39-15-16-46(8,9)10/h22-26,28H,11-17H2,1-10H3,(H,31,33)(H,32,38)/t22-,23+,24+,25-,26+,28-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 676.83 g/mol, XLogP of 2.60, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 11763826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).