3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid

C23H29N3O7 — CID 141460825

IUPAC3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C23H29N3O7/c1-3-4-5-7-15(12-20(27)26-32)21(28)24-13-25-22(29)19-11-10-18(33-19)16-8-6-9-17(14(16)2)23(30)31/h6,8-11,15,32H,3-5,7,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t15-/m1/s1
InChIKeyLDHVMSPWLQQOID-OAHLLOKOSA-N
MW459.50 g/mol
LogP2.85
Rot. Bonds12

About 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 141460825) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID141460825
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
SMILESCCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C23H29N3O7/c1-3-4-5-7-15(12-20(27)26-32)21(28)24-13-25-22(29)19-11-10-18(33-19)16-8-6-9-17(14(16)2)23(30)31/h6,8-11,15,32H,3-5,7,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t15-/m1/s1
InChIKeyLDHVMSPWLQQOID-OAHLLOKOSA-N
XLogP2.85
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.85
H-Bond Donors ≤ 55
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

5-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460719
(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460772
(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460901
(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide
CID 141460867
5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
CID 118226239
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
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
2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460753
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118225857
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 122699029

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid (CID 141460825) is 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid is CCCCC[C@H](CC(=O)NO)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1.
What is the InChIKey of 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is LDHVMSPWLQQOID-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-3-4-5-7-15(12-20(27)26-32)21(28)24-13-25-22(29)19-11-10-18(33-19)16-8-6-9-17(14(16)2)23(30)31/h6,8-11,15,32H,3-5,7,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t15-/m1/s1.
What are the key properties of 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 459.50 g/mol, XLogP of 2.85, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 141460825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).