[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate

C35H55N5O10Si — CID 101435435

IUPAC[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate
SMILESCCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](n2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H55N5O10Si/c1-12-45-32-30(48-23(3)42)29(47-22(2)41)28(27(49-32)21-46-51(10,11)35(7,8)9)40-20-25(38-39-40)19-36-31(43)26(18-24-16-14-13-15-17-24)37-33(44)50-34(4,5)6/h13-17,20,26-30,32H,12,18-19,21H2,1-11H3,(H,36,43)(H,37,44)/t26-,27+,28+,29-,30-,32-/m0/s1
InChIKeyUEBXYYZBLVLZEY-CHQXXEGASA-N
MW733.94 g/mol
LogP4.22
Rot. Bonds14

About [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate (PubChem CID 101435435) has the molecular formula C35H55N5O10Si and a molecular weight of 733.94 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate
PubChem CID101435435
Molecular FormulaC35H55N5O10Si
Molecular Weight733.94 g/mol
Exact Mass733.37
IUPAC Name[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate
SMILESCCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](n2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H55N5O10Si/c1-12-45-32-30(48-23(3)42)29(47-22(2)41)28(27(49-32)21-46-51(10,11)35(7,8)9)40-20-25(38-39-40)19-36-31(43)26(18-24-16-14-13-15-17-24)37-33(44)50-34(4,5)6/h13-17,20,26-30,32H,12,18-19,21H2,1-11H3,(H,36,43)(H,37,44)/t26-,27+,28+,29-,30-,32-/m0/s1
InChIKeyUEBXYYZBLVLZEY-CHQXXEGASA-N
XLogP4.22
TPSA178.43 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110413926
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101398392
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate (CID 101435435) is [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate is CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](n2cc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate?
The InChIKey is UEBXYYZBLVLZEY-CHQXXEGASA-N. The full InChI is InChI=1S/C35H55N5O10Si/c1-12-45-32-30(48-23(3)42)29(47-22(2)41)28(27(49-32)21-46-51(10,11)35(7,8)9)40-20-25(38-39-40)19-36-31(43)26(18-24-16-14-13-15-17-24)37-33(44)50-34(4,5)6/h13-17,20,26-30,32H,12,18-19,21H2,1-11H3,(H,36,43)(H,37,44)/t26-,27+,28+,29-,30-,32-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate has a molecular weight of 733.94 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]triazol-1-yl]oxan-4-yl] acetate is sourced from PubChem (CID 101435435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).