5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid

C23H29N3O8 — CID 118226239

IUPAC5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1
InChIInChI=1S/C23H29N3O8/c1-3-4-5-6-16(12-26(32)14-27)21(28)24-13-25-22(29)20-10-9-18(34-20)15-7-8-19(33-2)17(11-15)23(30)31/h7-11,14,16,32H,3-6,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t16-/m1/s1
InChIKeyZTTURGWCXSPSPO-MRXNPFEDSA-N
MW475.50 g/mol
LogP2.50
Rot. Bonds14

About 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid

5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid (PubChem CID 118226239) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
PubChem CID118226239
Molecular FormulaC23H29N3O8
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1
InChIInChI=1S/C23H29N3O8/c1-3-4-5-6-16(12-26(32)14-27)21(28)24-13-25-22(29)20-10-9-18(34-20)15-7-8-19(33-2)17(11-15)23(30)31/h7-11,14,16,32H,3-6,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t16-/m1/s1
InChIKeyZTTURGWCXSPSPO-MRXNPFEDSA-N
XLogP2.50
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(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
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
CID 118225719
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(1-methylindazol-6-yl)furan-2-carboxamide
CID 118225800
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118225857
3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118230906
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945
5-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460719
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 122699029
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199585
2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 118225987

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid (CID 118226239) is 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid?
The InChIKey is ZTTURGWCXSPSPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-3-4-5-6-16(12-26(32)14-27)21(28)24-13-25-22(29)20-10-9-18(34-20)15-7-8-19(33-2)17(11-15)23(30)31/h7-11,14,16,32H,3-6,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,30,31)/t16-/m1/s1.
What are the key properties of 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid?
5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid has a molecular weight of 475.50 g/mol, XLogP of 2.50, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).