prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate

C54H61N5O9Si — CID 142452596

IUPACprop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CN(CCOC(=O)O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2CCCCN2C(=O)OCC=C)cc1
InChIInChI=1S/C54H61N5O9Si/c1-6-34-64-52(62)58-31-18-17-21-43(58)38-57(37-41-28-26-40(7-2)27-29-41)33-35-65-53(63)68-46-36-49(59-32-30-48(56-51(59)61)55-50(60)42-19-11-8-12-20-42)67-47(46)39-66-69(54(3,4)5,44-22-13-9-14-23-44)45-24-15-10-16-25-45/h2,6,8-16,19-20,22-30,32,43,46-47,49H,1,17-18,21,31,33-39H2,3-5H3,(H,55,56,60,61)/t43?,46-,47+,49+/m0/s1
InChIKeyRASRTUGCQKPFNB-YGFFAHJDSA-N
MW952.19 g/mol
LogP7.54
Rot. Bonds18

About prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate

prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 142452596) has the molecular formula C54H61N5O9Si and a molecular weight of 952.19 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate
PubChem CID142452596
Molecular FormulaC54H61N5O9Si
Molecular Weight952.19 g/mol
Exact Mass951.42
IUPAC Nameprop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CN(CCOC(=O)O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2CCCCN2C(=O)OCC=C)cc1
InChIInChI=1S/C54H61N5O9Si/c1-6-34-64-52(62)58-31-18-17-21-43(58)38-57(37-41-28-26-40(7-2)27-29-41)33-35-65-53(63)68-46-36-49(59-32-30-48(56-51(59)61)55-50(60)42-19-11-8-12-20-42)67-47(46)39-66-69(54(3,4)5,44-22-13-9-14-23-44)45-24-15-10-16-25-45/h2,6,8-16,19-20,22-30,32,43,46-47,49H,1,17-18,21,31,33-39H2,3-5H3,(H,55,56,60,61)/t43?,46-,47+,49+/m0/s1
InChIKeyRASRTUGCQKPFNB-YGFFAHJDSA-N
XLogP7.54
TPSA150.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.19
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 160571128
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;methane
CID 167561291
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 101171819
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
CID 159220301
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57150552
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate (CID 142452596) is prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate is C#Cc1ccc(CN(CCOC(=O)O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2CCCCN2C(=O)OCC=C)cc1.
What is the InChIKey of prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RASRTUGCQKPFNB-YGFFAHJDSA-N. The full InChI is InChI=1S/C54H61N5O9Si/c1-6-34-64-52(62)58-31-18-17-21-43(58)38-57(37-41-28-26-40(7-2)27-29-41)33-35-65-53(63)68-46-36-49(59-32-30-48(56-51(59)61)55-50(60)42-19-11-8-12-20-42)67-47(46)39-66-69(54(3,4)5,44-22-13-9-14-23-44)45-24-15-10-16-25-45/h2,6,8-16,19-20,22-30,32,43,46-47,49H,1,17-18,21,31,33-39H2,3-5H3,(H,55,56,60,61)/t43?,46-,47+,49+/m0/s1.
What are the key properties of prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate?
prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 952.19 g/mol, XLogP of 7.54, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142452596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).