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

C41H63ClN8O13S2Si2 — CID 10677552

IUPACmethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)C(=O)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C41H63ClN8O13S2Si2/c1-12-60-39-47-32(24-30-46-38(48-50(30)39)65(57,58)49-34-26(36(54)59-5)14-13-15-27(34)42)64-25-29(35(53)43-19-18-33(52)61-20-22-66(6,7)8)44-31(51)17-16-28(45-40(56)63-41(2,3)4)37(55)62-21-23-67(9,10)11/h13-15,24,28-29,49H,12,16-23,25H2,1-11H3,(H,43,53)(H,44,51)(H,45,56)/t28-,29+/m1/s1
InChIKeyBUMWVASQYZFQLK-WDYNHAJCSA-N
MW1031.76 g/mol
LogP5.28
Rot. Bonds25

About methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 10677552) has the molecular formula C41H63ClN8O13S2Si2 and a molecular weight of 1031.76 g/mol. Its IUPAC name is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 CID10677552
Molecular FormulaC41H63ClN8O13S2Si2
Molecular Weight1031.76 g/mol
Exact Mass1030.32
IUPAC Namemethyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)C(=O)NCCC(=O)OCC[Si](C)(C)C)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
InChIInChI=1S/C41H63ClN8O13S2Si2/c1-12-60-39-47-32(24-30-46-38(48-50(30)39)65(57,58)49-34-26(36(54)59-5)14-13-15-27(34)42)64-25-29(35(53)43-19-18-33(52)61-20-22-66(6,7)8)44-31(51)17-16-28(45-40(56)63-41(2,3)4)37(55)62-21-23-67(9,10)11/h13-15,24,28-29,49H,12,16-23,25H2,1-11H3,(H,43,53)(H,44,51)(H,45,56)/t28-,29+/m1/s1
InChIKeyBUMWVASQYZFQLK-WDYNHAJCSA-N
XLogP5.28
TPSA273.91 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.76
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 10677552) is methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 BUMWVASQYZFQLK-WDYNHAJCSA-N. The full InChI is InChI=1S/C41H63ClN8O13S2Si2/c1-12-60-39-47-32(24-30-46-38(48-50(30)39)65(57,58)49-34-26(36(54)59-5)14-13-15-27(34)42)64-25-29(35(53)43-19-18-33(52)61-20-22-66(6,7)8)44-31(51)17-16-28(45-40(56)63-41(2,3)4)37(55)62-21-23-67(9,10)11/h13-15,24,28-29,49H,12,16-23,25H2,1-11H3,(H,43,53)(H,44,51)(H,45,56)/t28-,29+/m1/s1.
What are the key properties of methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 1031.76 g/mol, XLogP of 5.28, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-trimethylsilylethoxy)pentanoyl]amino]-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 10677552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).