tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate

C44H67BrN2O7Si2 — CID 135074503

IUPACtert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)/C(Br)=C/CCN(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C1=CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C44H67BrN2O7Si2/c1-42(2,3)54-41(50)47-32-34(31-35(47)33-53-55(11,12)43(4,5)6)39(48)46(29-22-27-38(45)40(49)51-10)28-20-15-21-30-52-56(44(7,8)9,36-23-16-13-17-24-36)37-25-18-14-19-26-37/h13-14,16-19,23-27,32,35H,15,20-22,28-31,33H2,1-12H3/b38-27-/t35-/m1/s1
InChIKeyDGYLMCIXWQSQFN-FTBJTWSPSA-N
MW872.10 g/mol
LogP9.32
Rot. Bonds17

About tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 135074503) has the molecular formula C44H67BrN2O7Si2 and a molecular weight of 872.10 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID135074503
Molecular FormulaC44H67BrN2O7Si2
Molecular Weight872.10 g/mol
Exact Mass870.37
IUPAC Nametert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)/C(Br)=C/CCN(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C1=CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C44H67BrN2O7Si2/c1-42(2,3)54-41(50)47-32-34(31-35(47)33-53-55(11,12)43(4,5)6)39(48)46(29-22-27-38(45)40(49)51-10)28-20-15-21-30-52-56(44(7,8)9,36-23-16-13-17-24-36)37-25-18-14-19-26-37/h13-14,16-19,23-27,32,35H,15,20-22,28-31,33H2,1-12H3/b38-27-/t35-/m1/s1
InChIKeyDGYLMCIXWQSQFN-FTBJTWSPSA-N
XLogP9.32
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate (CID 135074503) is tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate is COC(=O)/C(Br)=C/CCN(CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C1=CN(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is DGYLMCIXWQSQFN-FTBJTWSPSA-N. The full InChI is InChI=1S/C44H67BrN2O7Si2/c1-42(2,3)54-41(50)47-32-34(31-35(47)33-53-55(11,12)43(4,5)6)39(48)46(29-22-27-38(45)40(49)51-10)28-20-15-21-30-52-56(44(7,8)9,36-23-16-13-17-24-36)37-25-18-14-19-26-37/h13-14,16-19,23-27,32,35H,15,20-22,28-31,33H2,1-12H3/b38-27-/t35-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 872.10 g/mol, XLogP of 9.32, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[[(Z)-4-bromo-5-methoxy-5-oxopent-3-enyl]-[5-[tert-butyl(diphenyl)silyl]oxypentyl]carbamoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 135074503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).