(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide

C20H29FN4O5 — CID 178117537

IUPAC(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C20H29FN4O5/c1-12-11-24(9-8-23(12)4)20(27)18(22-19(26)14(3)30-5)13(2)15-6-7-17(25(28)29)16(21)10-15/h6-7,10,12-14,18H,8-9,11H2,1-5H3,(H,22,26)/t12-,13+,14+,18-/m1/s1
InChIKeyNUHPDNSRVJGEBQ-KHSSZTOVSA-N
MW424.47 g/mol
LogP1.52
Rot. Bonds7

About (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide

(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide (PubChem CID 178117537) has the molecular formula C20H29FN4O5 and a molecular weight of 424.47 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
PubChem CID178117537
Molecular FormulaC20H29FN4O5
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C20H29FN4O5/c1-12-11-24(9-8-23(12)4)20(27)18(22-19(26)14(3)30-5)13(2)15-6-7-17(25(28)29)16(21)10-15/h6-7,10,12-14,18H,8-9,11H2,1-5H3,(H,22,26)/t12-,13+,14+,18-/m1/s1
InChIKeyNUHPDNSRVJGEBQ-KHSSZTOVSA-N
XLogP1.52
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
CID 178117513
3-[(2R,3S)-3-(4-amino-3-fluorophenyl)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-1-oxobutan-2-yl]-1-methoxy-1-methylurea
CID 178117558
(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one
CID 178117535
N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144599
3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide
CID 169160617
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 169160849
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
CID 176899858
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160689
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide?
The IUPAC name of (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide (CID 178117537) is (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide is CO[C@@H](C)C(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide?
The InChIKey is NUHPDNSRVJGEBQ-KHSSZTOVSA-N. The full InChI is InChI=1S/C20H29FN4O5/c1-12-11-24(9-8-23(12)4)20(27)18(22-19(26)14(3)30-5)13(2)15-6-7-17(25(28)29)16(21)10-15/h6-7,10,12-14,18H,8-9,11H2,1-5H3,(H,22,26)/t12-,13+,14+,18-/m1/s1.
What are the key properties of (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide?
(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide has a molecular weight of 424.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide is sourced from PubChem (CID 178117537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).