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

C26H36ClN7O8S2Si — CID 10794842

IUPACmethyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate
SMILESCCOc1nc(SC[C@H](N)C(=O)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C26H36ClN7O8S2Si/c1-6-41-26-31-20(43-15-18(28)23(36)29-11-10-21(35)42-12-13-45(3,4)5)14-19-30-25(32-34(19)26)44(38,39)33-22-16(24(37)40-2)8-7-9-17(22)27/h7-9,14,18,33H,6,10-13,15,28H2,1-5H3,(H,29,36)/t18-/m0/s1
InChIKeyFNNRLOLEJRRXNI-SFHVURJKSA-N
MW702.29 g/mol
LogP2.57
Rot. Bonds16

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

methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate (PubChem CID 10794842) has the molecular formula C26H36ClN7O8S2Si and a molecular weight of 702.29 g/mol. Its IUPAC name is methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate
PubChem CID10794842
Molecular FormulaC26H36ClN7O8S2Si
Molecular Weight702.29 g/mol
Exact Mass701.15
IUPAC Namemethyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate
SMILESCCOc1nc(SC[C@H](N)C(=O)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C26H36ClN7O8S2Si/c1-6-41-26-31-20(43-15-18(28)23(36)29-11-10-21(35)42-12-13-45(3,4)5)14-19-30-25(32-34(19)26)44(38,39)33-22-16(24(37)40-2)8-7-9-17(22)27/h7-9,14,18,33H,6,10-13,15,28H2,1-5H3,(H,29,36)/t18-/m0/s1
InChIKeyFNNRLOLEJRRXNI-SFHVURJKSA-N
XLogP2.57
TPSA206.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.29
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate?
The IUPAC name of methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate (CID 10794842) is methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate.
What is the SMILES notation for methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate?
The canonical SMILES for methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate is CCOc1nc(SC[C@H](N)C(=O)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12.
What is the InChIKey of methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate?
The InChIKey is FNNRLOLEJRRXNI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36ClN7O8S2Si/c1-6-41-26-31-20(43-15-18(28)23(36)29-11-10-21(35)42-12-13-45(3,4)5)14-19-30-25(32-34(19)26)44(38,39)33-22-16(24(37)40-2)8-7-9-17(22)27/h7-9,14,18,33H,6,10-13,15,28H2,1-5H3,(H,29,36)/t18-/m0/s1.
What are the key properties of methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate?
methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate has a molecular weight of 702.29 g/mol, XLogP of 2.57, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(2R)-2-amino-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]-3-chlorobenzoate is sourced from PubChem (CID 10794842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).