(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide

C23H22N4O6 — CID 126166745

IUPAC(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
SMILESCc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)COc3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O6/c1-15-19(9-6-10-20(15)27(30)31)21-12-11-18(33-21)13-24-26-23(29)16(2)25-22(28)14-32-17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,25,28)(H,26,29)/b24-13-/t16-/m0/s1
InChIKeyQAEPBTUJCYOYCT-XLFQKYORSA-N
MW450.45 g/mol
LogP3.20
Rot. Bonds9

About (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide

(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide (PubChem CID 126166745) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
PubChem CID126166745
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
SMILESCc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)COc3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O6/c1-15-19(9-6-10-20(15)27(30)31)21-12-11-18(33-21)13-24-26-23(29)16(2)25-22(28)14-32-17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,25,28)(H,26,29)/b24-13-/t16-/m0/s1
InChIKeyQAEPBTUJCYOYCT-XLFQKYORSA-N
XLogP3.20
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide
CID 126158308
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126164900
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
2-(4-tert-butylphenoxy)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 38094420
2-(3-chlorophenoxy)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3947681
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126169513
2-[5-[(Z)-[[(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126170071
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126171343
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
2-fluoro-N-[2-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 126176600
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide (CID 126166745) is (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide is Cc1c(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)COc3ccccc3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The InChIKey is QAEPBTUJCYOYCT-XLFQKYORSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-15-19(9-6-10-20(15)27(30)31)21-12-11-18(33-21)13-24-26-23(29)16(2)25-22(28)14-32-17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,25,28)(H,26,29)/b24-13-/t16-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide has a molecular weight of 450.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide is sourced from PubChem (CID 126166745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).