N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

C27H26N6O5 — CID 58784815

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N6O5/c28-27(35)24(16-19-6-2-1-3-7-19)30-25(34)9-5-15-38-26-17-23(20-8-4-14-29-18-20)31-32(26)21-10-12-22(13-11-21)33(36)37/h1-4,6-8,10-14,17-18,24H,5,9,15-16H2,(H2,28,35)(H,30,34)/t24-/m0/s1
InChIKeyYFCVQNANFJXLQS-DEOSSOPVSA-N
MW514.54 g/mol
LogP3.21
Rot. Bonds12

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (PubChem CID 58784815) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
PubChem CID58784815
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N6O5/c28-27(35)24(16-19-6-2-1-3-7-19)30-25(34)9-5-15-38-26-17-23(20-8-4-14-29-18-20)31-32(26)21-10-12-22(13-11-21)33(36)37/h1-4,6-8,10-14,17-18,24H,5,9,15-16H2,(H2,28,35)(H,30,34)/t24-/m0/s1
InChIKeyYFCVQNANFJXLQS-DEOSSOPVSA-N
XLogP3.21
TPSA155.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784655
N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 58784710
N-[(2S)-1-amino-1-oxo-3-(2,3,4,5-tetrafluorophenyl)propan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
CID 89200633
(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
CID 58784769
4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 58784602
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide
CID 58784847
(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11354963
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
CID 59727967

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (CID 58784815) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The InChIKey is YFCVQNANFJXLQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N6O5/c28-27(35)24(16-19-6-2-1-3-7-19)30-25(34)9-5-15-38-26-17-23(20-8-4-14-29-18-20)31-32(26)21-10-12-22(13-11-21)33(36)37/h1-4,6-8,10-14,17-18,24H,5,9,15-16H2,(H2,28,35)(H,30,34)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide has a molecular weight of 514.54 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[1-(4-nitrophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is sourced from PubChem (CID 58784815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).