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

C31H44ClN7O10S2Si — CID 10581195

IUPACmethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C31H44ClN7O10S2Si/c1-9-47-29-36-23(17-22-35-28(37-39(22)29)51(44,45)38-25-19(27(42)46-5)11-10-12-20(25)32)50-18-21(34-30(43)49-31(2,3)4)26(41)33-14-13-24(40)48-15-16-52(6,7)8/h10-12,17,21,38H,9,13-16,18H2,1-8H3,(H,33,41)(H,34,43)/t21-/m0/s1
InChIKeyOTPVQIVDDXFNIY-NRFANRHFSA-N
MW802.40 g/mol
LogP4.14
Rot. Bonds17

About methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate (PubChem CID 10581195) has the molecular formula C31H44ClN7O10S2Si and a molecular weight of 802.40 g/mol. Its IUPAC name is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate
PubChem CID10581195
Molecular FormulaC31H44ClN7O10S2Si
Molecular Weight802.40 g/mol
Exact Mass801.20
IUPAC Namemethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C31H44ClN7O10S2Si/c1-9-47-29-36-23(17-22-35-28(37-39(22)29)51(44,45)38-25-19(27(42)46-5)11-10-12-20(25)32)50-18-21(34-30(43)49-31(2,3)4)26(41)33-14-13-24(40)48-15-16-52(6,7)8/h10-12,17,21,38H,9,13-16,18H2,1-8H3,(H,33,41)(H,34,43)/t21-/m0/s1
InChIKeyOTPVQIVDDXFNIY-NRFANRHFSA-N
XLogP4.14
TPSA218.51 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.40
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate (CID 10581195) is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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)NCCC(=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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate?
The InChIKey is OTPVQIVDDXFNIY-NRFANRHFSA-N. The full InChI is InChI=1S/C31H44ClN7O10S2Si/c1-9-47-29-36-23(17-22-35-28(37-39(22)29)51(44,45)38-25-19(27(42)46-5)11-10-12-20(25)32)50-18-21(34-30(43)49-31(2,3)4)26(41)33-14-13-24(40)48-15-16-52(6,7)8/h10-12,17,21,38H,9,13-16,18H2,1-8H3,(H,33,41)(H,34,43)/t21-/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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate has a molecular weight of 802.40 g/mol, XLogP of 4.14, 17 rotatable bonds, 3 hydrogen bond donors, and 15 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-[[3-oxo-3-(2-trimethylsilylethoxy)propyl]amino]propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 10581195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).