3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

C22H27N3O7 — CID 118226041

IUPAC3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H27N3O7/c1-2-3-4-6-17(12-25(31)14-26)20(27)23-13-24-21(28)19-10-9-18(32-19)15-7-5-8-16(11-15)22(29)30/h5,7-11,14,17,31H,2-4,6,12-13H2,1H3,(H,23,27)(H,24,28)(H,29,30)/t17-/m1/s1
InChIKeySDTSNZJWXCVNMT-QGZVFWFLSA-N
MW445.47 g/mol
LogP2.49
Rot. Bonds13

About 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 118226041) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
PubChem CID118226041
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H27N3O7/c1-2-3-4-6-17(12-25(31)14-26)20(27)23-13-24-21(28)19-10-9-18(32-19)15-7-5-8-16(11-15)22(29)30/h5,7-11,14,17,31H,2-4,6,12-13H2,1H3,(H,23,27)(H,24,28)(H,29,30)/t17-/m1/s1
InChIKeySDTSNZJWXCVNMT-QGZVFWFLSA-N
XLogP2.49
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-2-[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 118225803
2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 91824149
[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 118225750
[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 118225779
3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225829
5-(3-ethoxyphenyl)-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118225927
(2S)-2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 118225935
4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225963
4-[[3-(Furan-2-carbonylamino)propanoylamino]methyl]benzoic acid
CID 9505774
3-[3-(Furan-2-carbonylamino)propanoylamino]-3-(4-methylphenyl)propanoic acid
CID 16322402
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 10001331
N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 118225789

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 118226041) is 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
The InChIKey is SDTSNZJWXCVNMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-2-3-4-6-17(12-25(31)14-26)20(27)23-13-24-21(28)19-10-9-18(32-19)15-7-5-8-16(11-15)22(29)30/h5,7-11,14,17,31H,2-4,6,12-13H2,1H3,(H,23,27)(H,24,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?
3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 445.47 g/mol, XLogP of 2.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 118226041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).