tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C33H60N2O13SSi — CID 72702644

IUPACtert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(=O)O[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN(C(C)=O)C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H60N2O13SSi/c1-20(36)34(28(38)46-30(3,4)5)18-23-26-27(45-33(12,13)44-26)25(35(23)29(39)47-31(6,7)8)24(43-21(2)37)17-22(48-49(14,40)41)19-42-50(15,16)32(9,10)11/h22-27H,17-19H2,1-16H3/t22-,23+,24-,25+,26+,27-/m0/s1
InChIKeyPRUYDFIFAZOUOX-PROSLKADSA-N
MW753.00 g/mol
LogP4.97
Rot. Bonds11

About tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 72702644) has the molecular formula C33H60N2O13SSi and a molecular weight of 753.00 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID72702644
Molecular FormulaC33H60N2O13SSi
Molecular Weight753.00 g/mol
Exact Mass752.36
IUPAC Nametert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(=O)O[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN(C(C)=O)C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H60N2O13SSi/c1-20(36)34(28(38)46-30(3,4)5)18-23-26-27(45-33(12,13)44-26)25(35(23)29(39)47-31(6,7)8)24(43-21(2)37)17-22(48-49(14,40)41)19-42-50(15,16)32(9,10)11/h22-27H,17-19H2,1-16H3/t22-,23+,24-,25+,26+,27-/m0/s1
InChIKeyPRUYDFIFAZOUOX-PROSLKADSA-N
XLogP4.97
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 72702644) is tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(=O)O[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CN(C(C)=O)C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is PRUYDFIFAZOUOX-PROSLKADSA-N. The full InChI is InChI=1S/C33H60N2O13SSi/c1-20(36)34(28(38)46-30(3,4)5)18-23-26-27(45-33(12,13)44-26)25(35(23)29(39)47-31(6,7)8)24(43-21(2)37)17-22(48-49(14,40)41)19-42-50(15,16)32(9,10)11/h22-27H,17-19H2,1-16H3/t22-,23+,24-,25+,26+,27-/m0/s1.
What are the key properties of tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 753.00 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6R,6aR)-6-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[(1S,3S)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 72702644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).