tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate

C33H43ClN2O8Se — CID 10723489

IUPACtert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(C(O)C2C(C)=C(CC[Se]c3ccc(Cl)cc3)C(=O)N2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C33H43ClN2O8Se/c1-18-22(14-15-24(37)42-9)26(30(40)43-32(3,4)5)35-25(18)28(38)27-19(2)23(16-17-45-21-12-10-20(34)11-13-21)29(39)36(27)31(41)44-33(6,7)8/h10-13,27-28,35,38H,14-17H2,1-9H3
InChIKeyMELRHHWWFLEGAX-UHFFFAOYSA-N
MW710.13 g/mol
LogP5.37
Rot. Bonds10

About tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10723489) has the molecular formula C33H43ClN2O8Se and a molecular weight of 710.13 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10723489
Molecular FormulaC33H43ClN2O8Se
Molecular Weight710.13 g/mol
Exact Mass710.19
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(C(O)C2C(C)=C(CC[Se]c3ccc(Cl)cc3)C(=O)N2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C33H43ClN2O8Se/c1-18-22(14-15-24(37)42-9)26(30(40)43-32(3,4)5)35-25(18)28(38)27-19(2)23(16-17-45-21-12-10-20(34)11-13-21)29(39)36(27)31(41)44-33(6,7)8/h10-13,27-28,35,38H,14-17H2,1-9H3
InChIKeyMELRHHWWFLEGAX-UHFFFAOYSA-N
XLogP5.37
TPSA135.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.13
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 11966431
tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10830927
methyl 3-(4-chlorophenyl)selanylpropanoate
CID 71600478
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10620473
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10668134
tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11756046
tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 11080820
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate (CID 10723489) is tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(C(O)C2C(C)=C(CC[Se]c3ccc(Cl)cc3)C(=O)N2C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is MELRHHWWFLEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O8Se/c1-18-22(14-15-24(37)42-9)26(30(40)43-32(3,4)5)35-25(18)28(38)27-19(2)23(16-17-45-21-12-10-20(34)11-13-21)29(39)36(27)31(41)44-33(6,7)8/h10-13,27-28,35,38H,14-17H2,1-9H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 710.13 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10723489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).