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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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).