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

C46H68N4O10 — CID 158274983

IUPACtert-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
SMILESCCC[C@@](C)(OC)C(Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.CCC[C@@](C)(OC)[C@@H](Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H34N2O5/c2*1-8-15-23(5,29-7)20(24-16-9-11-17(28-6)12-10-16)18-13-14-19(26)25(18)21(27)30-22(2,3)4/h2*9-14,18,20,24H,8,15H2,1-7H3/t18-,20?,23-;18-,20+,23-/m11/s1
InChIKeyGJMOAJFJFKCZPF-MRVKLRLZSA-N
MW837.07 g/mol
LogP8.77
Rot. Bonds16

About 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

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 (PubChem CID 158274983) has the molecular formula C46H68N4O10 and a molecular weight of 837.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158274983
Molecular FormulaC46H68N4O10
Molecular Weight837.07 g/mol
Exact Mass836.49
IUPAC Nametert-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
SMILESCCC[C@@](C)(OC)C(Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.CCC[C@@](C)(OC)[C@@H](Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H34N2O5/c2*1-8-15-23(5,29-7)20(24-16-9-11-17(28-6)12-10-16)18-13-14-19(26)25(18)21(27)30-22(2,3)4/h2*9-14,18,20,24H,8,15H2,1-7H3/t18-,20?,23-;18-,20+,23-/m11/s1
InChIKeyGJMOAJFJFKCZPF-MRVKLRLZSA-N
XLogP8.77
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.07
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
CID 158274985
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate
CID 11420119
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@](C)(OC)C(Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.CCC[C@@](C)(OC)[C@@H](Nc1ccc(OC)cc1)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GJMOAJFJFKCZPF-MRVKLRLZSA-N. The full InChI is InChI=1S/2C23H34N2O5/c2*1-8-15-23(5,29-7)20(24-16-9-11-17(28-6)12-10-16)18-13-14-19(26)25(18)21(27)30-22(2,3)4/h2*9-14,18,20,24H,8,15H2,1-7H3/t18-,20?,23-;18-,20+,23-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 837.07 g/mol, XLogP of 8.77, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158274983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).