tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C56H95N3O17Si3 — CID 16724297

IUPACtert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc3ccccc3)[C@H]2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C56H95N3O17Si3/c1-52(2,3)72-48(60)39(57-51(61)73-53(4,5)6)34-68-50-43(59(64)65)47(76-79(20,21)56(13,14)15)45(75-78(18,19)55(10,11)12)41(71-50)36-69-49-42(58(62)63)46(67-33-38-30-26-23-27-31-38)44(74-77(16,17)54(7,8)9)40(70-49)35-66-32-37-28-24-22-25-29-37/h22-31,39-47,49-50H,32-36H2,1-21H3,(H,57,61)/t39-,40+,41+,42+,43+,44+,45-,46+,47+,49+,50-/m0/s1
InChIKeyDMOQGRXOTGFBIV-OJCLVUERSA-N
MW1166.64 g/mol
LogP10.97
Rot. Bonds23

About tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 16724297) has the molecular formula C56H95N3O17Si3 and a molecular weight of 1166.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID16724297
Molecular FormulaC56H95N3O17Si3
Molecular Weight1166.64 g/mol
Exact Mass1165.60
IUPAC Nametert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc3ccccc3)[C@H]2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C56H95N3O17Si3/c1-52(2,3)72-48(60)39(57-51(61)73-53(4,5)6)34-68-50-43(59(64)65)47(76-79(20,21)56(13,14)15)45(75-78(18,19)55(10,11)12)41(71-50)36-69-49-42(58(62)63)46(67-33-38-30-26-23-27-31-38)44(74-77(16,17)54(7,8)9)40(70-49)35-66-32-37-28-24-22-25-29-37/h22-31,39-47,49-50H,32-36H2,1-21H3,(H,57,61)/t39-,40+,41+,42+,43+,44+,45-,46+,47+,49+,50-/m0/s1
InChIKeyDMOQGRXOTGFBIV-OJCLVUERSA-N
XLogP10.97
TPSA233.98 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.64
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10629367
methyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 46868621
tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11457430
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 71763601
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101422422
methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 11342842

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 16724297) is tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc3ccccc3)[C@H]2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DMOQGRXOTGFBIV-OJCLVUERSA-N. The full InChI is InChI=1S/C56H95N3O17Si3/c1-52(2,3)72-48(60)39(57-51(61)73-53(4,5)6)34-68-50-43(59(64)65)47(76-79(20,21)56(13,14)15)45(75-78(18,19)55(10,11)12)41(71-50)36-69-49-42(58(62)63)46(67-33-38-30-26-23-27-31-38)44(74-77(16,17)54(7,8)9)40(70-49)35-66-32-37-28-24-22-25-29-37/h22-31,39-47,49-50H,32-36H2,1-21H3,(H,57,61)/t39-,40+,41+,42+,43+,44+,45-,46+,47+,49+,50-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1166.64 g/mol, XLogP of 10.97, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 16724297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).