N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid

C36H52Br2N4O8 — CID 173339527

IUPACN-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid
SMILESCC(C)C(CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.CC(C)[C@@H](CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C16H23BrN2O.C4H6O6/c2*1-12(2)15(11-19-9-4-10-19)18(3)16(20)13-5-7-14(17)8-6-13;5-1(3(7)8)2(6)4(9)10/h2*5-8,12,15H,4,9-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;;/m1../s1
InChIKeyYFMAJEIJDBJRMA-QCUBGVIVSA-N
MW828.64 g/mol
LogP4.38
Rot. Bonds13

About N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid

N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid (PubChem CID 173339527) has the molecular formula C36H52Br2N4O8 and a molecular weight of 828.64 g/mol. Its IUPAC name is N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid
PubChem CID173339527
Molecular FormulaC36H52Br2N4O8
Molecular Weight828.64 g/mol
Exact Mass826.22
IUPAC NameN-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid
SMILESCC(C)C(CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.CC(C)[C@@H](CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C16H23BrN2O.C4H6O6/c2*1-12(2)15(11-19-9-4-10-19)18(3)16(20)13-5-7-14(17)8-6-13;5-1(3(7)8)2(6)4(9)10/h2*5-8,12,15H,4,9-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;;/m1../s1
InChIKeyYFMAJEIJDBJRMA-QCUBGVIVSA-N
XLogP4.38
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.64
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid (CID 173339527) is N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid is CC(C)C(CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.CC(C)[C@@H](CN1CCC1)N(C)C(=O)c1ccc(Br)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid?
The InChIKey is YFMAJEIJDBJRMA-QCUBGVIVSA-N. The full InChI is InChI=1S/2C16H23BrN2O.C4H6O6/c2*1-12(2)15(11-19-9-4-10-19)18(3)16(20)13-5-7-14(17)8-6-13;5-1(3(7)8)2(6)4(9)10/h2*5-8,12,15H,4,9-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;;/m1../s1.
What are the key properties of N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid?
N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid has a molecular weight of 828.64 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-bromo-N-methylbenzamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173339527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).