benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C28H40Cl6N2O11Si — CID 90818352

IUPACbenzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H40Cl6N2O11Si/c1-26(2,3)48(4,5)46-13-18-20(37)21(38)19(36-25(41)45-15-28(32,33)34)23(47-18)43-12-17(35-24(40)44-14-27(29,30)31)22(39)42-11-16-9-7-6-8-10-16/h6-10,17-21,23,37-38H,11-15H2,1-5H3,(H,35,40)(H,36,41)/t17-,18+,19+,20+,21+,23?/m0/s1
InChIKeyHDGUMPRIPBUCBK-HHKOESTPSA-N
MW821.43 g/mol
LogP5.14
Rot. Bonds13

About benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 90818352) has the molecular formula C28H40Cl6N2O11Si and a molecular weight of 821.43 g/mol. Its IUPAC name is benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID90818352
Molecular FormulaC28H40Cl6N2O11Si
Molecular Weight821.43 g/mol
Exact Mass818.05
IUPAC Namebenzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H40Cl6N2O11Si/c1-26(2,3)48(4,5)46-13-18-20(37)21(38)19(36-25(41)45-15-28(32,33)34)23(47-18)43-12-17(35-24(40)44-14-27(29,30)31)22(39)42-11-16-9-7-6-8-10-16/h6-10,17-21,23,37-38H,11-15H2,1-5H3,(H,35,40)(H,36,41)/t17-,18+,19+,20+,21+,23?/m0/s1
InChIKeyHDGUMPRIPBUCBK-HHKOESTPSA-N
XLogP5.14
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.43
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate with MolForge

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Related Compounds

benzyl (2R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 162525078
benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 58982608
benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 71155331
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11828671
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68843831
methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 11297911
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 90818352) is benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is CC(C)(C)[Si](C)(C)OC[C@H]1OC(OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is HDGUMPRIPBUCBK-HHKOESTPSA-N. The full InChI is InChI=1S/C28H40Cl6N2O11Si/c1-26(2,3)48(4,5)46-13-18-20(37)21(38)19(36-25(41)45-15-28(32,33)34)23(47-18)43-12-17(35-24(40)44-14-27(29,30)31)22(39)42-11-16-9-7-6-8-10-16/h6-10,17-21,23,37-38H,11-15H2,1-5H3,(H,35,40)(H,36,41)/t17-,18+,19+,20+,21+,23?/m0/s1.
What are the key properties of benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 821.43 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 90818352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).