tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate

C34H40N2O4S — CID 10166888

IUPACtert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC[C@](C)(OC)[C@H](NSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H40N2O4S/c1-7-33(5,39-6)30(28-23-24-29(37)36(28)31(38)40-32(2,3)4)35-41-34(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-24,28,30,35H,7H2,1-6H3/t28-,30-,33+/m1/s1
InChIKeyQLUYIBUCYWCINR-DBZLJLCCSA-N
MW572.77 g/mol
LogP7.10
Rot. Bonds10

About tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10166888) has the molecular formula C34H40N2O4S and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10166888
Molecular FormulaC34H40N2O4S
Molecular Weight572.77 g/mol
Exact Mass572.27
IUPAC Nametert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC[C@](C)(OC)[C@H](NSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H40N2O4S/c1-7-33(5,39-6)30(28-23-24-29(37)36(28)31(38)40-32(2,3)4)35-41-34(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-24,28,30,35H,7H2,1-6H3/t28-,30-,33+/m1/s1
InChIKeyQLUYIBUCYWCINR-DBZLJLCCSA-N
XLogP7.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(1S,2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl (2R)-2-[(2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 158274983
tert-butyl (2R)-2-[(1S,2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 158274985
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
2-[2-methoxy-2-methyl-1-(phenylsulfanylamino)pentyl]-1-methyl-2H-pyrrol-5-one
CID 23385193
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102519191
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 10166888) is tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate is CC[C@](C)(OC)[C@H](NSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is QLUYIBUCYWCINR-DBZLJLCCSA-N. The full InChI is InChI=1S/C34H40N2O4S/c1-7-33(5,39-6)30(28-23-24-29(37)36(28)31(38)40-32(2,3)4)35-41-34(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-24,28,30,35H,7H2,1-6H3/t28-,30-,33+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10166888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).