[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C18H19BrN2O5 — CID 29407800

IUPAC[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H19BrN2O5/c1-10-5-4-6-11(2)16(10)21-15(22)9-20-17(23)12(3)25-18(24)13-7-8-14(19)26-13/h4-8,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKeyLBQQDNGJYKWFMH-GFCCVEGCSA-N
MW423.26 g/mol
LogP2.96
Rot. Bonds6

About [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 29407800) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID29407800
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H19BrN2O5/c1-10-5-4-6-11(2)16(10)21-15(22)9-20-17(23)12(3)25-18(24)13-7-8-14(19)26-13/h4-8,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChIKeyLBQQDNGJYKWFMH-GFCCVEGCSA-N
XLogP2.96
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate with MolForge

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55393607
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 55479081
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014119
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenoxypropanamide
CID 51140359
5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55770830
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312521
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716869
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-cyclopentylacetate
CID 51914010
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 18777352

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 29407800) is [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)c1ccc(Br)o1.
What is the InChIKey of [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is LBQQDNGJYKWFMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-10-5-4-6-11(2)16(10)21-15(22)9-20-17(23)12(3)25-18(24)13-7-8-14(19)26-13/h4-8,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 29407800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).