(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide

C21H26N4O7 — CID 141460901

IUPAC(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H26N4O7/c1-2-3-4-6-15(12-19(26)24-29)20(27)22-13-23-21(28)18-10-9-17(32-18)14-7-5-8-16(11-14)25(30)31/h5,7-11,15,29H,2-4,6,12-13H2,1H3,(H,22,27)(H,23,28)(H,24,26)/t15-/m1/s1
InChIKeyKOFPOXFRYXREAX-OAHLLOKOSA-N
MW446.46 g/mol
LogP2.75
Rot. Bonds12

About (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide

(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide (PubChem CID 141460901) has the molecular formula C21H26N4O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
PubChem CID141460901
Molecular FormulaC21H26N4O7
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Name(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H26N4O7/c1-2-3-4-6-15(12-19(26)24-29)20(27)22-13-23-21(28)18-10-9-17(32-18)14-7-5-8-16(11-14)25(30)31/h5,7-11,15,29H,2-4,6,12-13H2,1H3,(H,22,27)(H,23,28)(H,24,26)/t15-/m1/s1
InChIKeyKOFPOXFRYXREAX-OAHLLOKOSA-N
XLogP2.75
TPSA163.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460772
5-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460719
3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460825
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
CID 118225719
1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 141460866
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262308
2-[2-fluoro-5-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 141460720
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
CID 7443225

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide (CID 141460901) is (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide is CCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The InChIKey is KOFPOXFRYXREAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O7/c1-2-3-4-6-15(12-19(26)24-29)20(27)22-13-23-21(28)18-10-9-17(32-18)14-7-5-8-16(11-14)25(30)31/h5,7-11,15,29H,2-4,6,12-13H2,1H3,(H,22,27)(H,23,28)(H,24,26)/t15-/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide has a molecular weight of 446.46 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide is sourced from PubChem (CID 141460901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).