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

C22H29N3O5S — CID 141460772

IUPAC(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1
InChIInChI=1S/C22H29N3O5S/c1-3-4-5-7-16(13-20(26)25-29)21(27)23-14-24-22(28)19-11-10-18(30-19)15-8-6-9-17(12-15)31-2/h6,8-12,16,29H,3-5,7,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyXDYVEVMXISNQHI-MRXNPFEDSA-N
MW447.56 g/mol
LogP3.56
Rot. Bonds12

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

(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide (PubChem CID 141460772) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
PubChem CID141460772
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1
InChIInChI=1S/C22H29N3O5S/c1-3-4-5-7-16(13-20(26)25-29)21(27)23-14-24-22(28)19-11-10-18(30-19)15-8-6-9-17(12-15)31-2/h6,8-12,16,29H,3-5,7,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyXDYVEVMXISNQHI-MRXNPFEDSA-N
XLogP3.56
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460901
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
5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide
CID 141460867
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-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
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
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide (CID 141460772) is (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide is CCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1.
What is the InChIKey of (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
The InChIKey is XDYVEVMXISNQHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-3-4-5-7-16(13-20(26)25-29)21(27)23-14-24-22(28)19-11-10-18(30-19)15-8-6-9-17(12-15)31-2/h6,8-12,16,29H,3-5,7,13-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide?
(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide has a molecular weight of 447.56 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide is sourced from PubChem (CID 141460772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).