methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate

C28H39ClN6O9S2Si — CID 10509154

IUPACmethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate
SMILESCCOc1nc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C28H39ClN6O9S2Si/c1-9-42-26-32-21(45-16-19(30-27(38)44-28(2,3)4)24(37)43-13-14-47(6,7)8)15-20-31-25(33-35(20)26)46(39,40)34-22-17(23(36)41-5)11-10-12-18(22)29/h10-12,15,19,34H,9,13-14,16H2,1-8H3,(H,30,38)/t19-/m0/s1
InChIKeyFJKVMUHTMKOTHK-IBGZPJMESA-N
MW731.33 g/mol
LogP4.63
Rot. Bonds14

About methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate

methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate (PubChem CID 10509154) has the molecular formula C28H39ClN6O9S2Si and a molecular weight of 731.33 g/mol. Its IUPAC name is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate
PubChem CID10509154
Molecular FormulaC28H39ClN6O9S2Si
Molecular Weight731.33 g/mol
Exact Mass730.17
IUPAC Namemethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate
SMILESCCOc1nc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C28H39ClN6O9S2Si/c1-9-42-26-32-21(45-16-19(30-27(38)44-28(2,3)4)24(37)43-13-14-47(6,7)8)15-20-31-25(33-35(20)26)46(39,40)34-22-17(23(36)41-5)11-10-12-18(22)29/h10-12,15,19,34H,9,13-14,16H2,1-8H3,(H,30,38)/t19-/m0/s1
InChIKeyFJKVMUHTMKOTHK-IBGZPJMESA-N
XLogP4.63
TPSA189.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate (CID 10509154) is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate is CCOc1nc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12.
What is the InChIKey of methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate?
The InChIKey is FJKVMUHTMKOTHK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H39ClN6O9S2Si/c1-9-42-26-32-21(45-16-19(30-27(38)44-28(2,3)4)24(37)43-13-14-47(6,7)8)15-20-31-25(33-35(20)26)46(39,40)34-22-17(23(36)41-5)11-10-12-18(22)29/h10-12,15,19,34H,9,13-14,16H2,1-8H3,(H,30,38)/t19-/m0/s1.
What are the key properties of methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate?
methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate has a molecular weight of 731.33 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 10509154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).