tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate

C46H58ClN3O6Si — CID 174040390

IUPACtert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(NCCNC(=O)OC(C)(C)C)cc2Cl)cc1CN1CCC[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H58ClN3O6Si/c1-8-54-43-30-42(52)39(41(51)24-22-33-21-23-35(29-40(33)47)48-25-26-49-44(53)56-45(2,3)4)28-34(43)31-50-27-15-16-36(50)32-55-57(46(5,6)7,37-17-11-9-12-18-37)38-19-13-10-14-20-38/h9-14,17-24,28-30,36,48,52H,8,15-16,25-27,31-32H2,1-7H3,(H,49,53)/b24-22+/t36-/m1/s1
InChIKeyIRJFTWUGGNTFIB-ZDFSFAJESA-N
MW812.52 g/mol
LogP8.82
Rot. Bonds16

About tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate

tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate (PubChem CID 174040390) has the molecular formula C46H58ClN3O6Si and a molecular weight of 812.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate
PubChem CID174040390
Molecular FormulaC46H58ClN3O6Si
Molecular Weight812.52 g/mol
Exact Mass811.38
IUPAC Nametert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(NCCNC(=O)OC(C)(C)C)cc2Cl)cc1CN1CCC[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H58ClN3O6Si/c1-8-54-43-30-42(52)39(41(51)24-22-33-21-23-35(29-40(33)47)48-25-26-49-44(53)56-45(2,3)4)28-34(43)31-50-27-15-16-36(50)32-55-57(46(5,6)7,37-17-11-9-12-18-37)38-19-13-10-14-20-38/h9-14,17-24,28-30,36,48,52H,8,15-16,25-27,31-32H2,1-7H3,(H,49,53)/b24-22+/t36-/m1/s1
InChIKeyIRJFTWUGGNTFIB-ZDFSFAJESA-N
XLogP8.82
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.52
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate (CID 174040390) is tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate is CCOc1cc(O)c(C(=O)/C=C/c2ccc(NCCNC(=O)OC(C)(C)C)cc2Cl)cc1CN1CCC[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate?
The InChIKey is IRJFTWUGGNTFIB-ZDFSFAJESA-N. The full InChI is InChI=1S/C46H58ClN3O6Si/c1-8-54-43-30-42(52)39(41(51)24-22-33-21-23-35(29-40(33)47)48-25-26-49-44(53)56-45(2,3)4)28-34(43)31-50-27-15-16-36(50)32-55-57(46(5,6)7,37-17-11-9-12-18-37)38-19-13-10-14-20-38/h9-14,17-24,28-30,36,48,52H,8,15-16,25-27,31-32H2,1-7H3,(H,49,53)/b24-22+/t36-/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate?
tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate has a molecular weight of 812.52 g/mol, XLogP of 8.82, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(E)-3-[5-[[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-4-ethoxy-2-hydroxyphenyl]-3-oxoprop-1-enyl]-3-chloroanilino]ethyl]carbamate is sourced from PubChem (CID 174040390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).