N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide

C20H27N3O6 — CID 10001331

IUPACN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIInChI=1S/C20H27N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,13,15,27H,3-5,7,11-12H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
InChIKeyZWFXQRZRIJWDDF-OAHLLOKOSA-N
MW405.45 g/mol
LogP2.29
Rot. Bonds12

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 10001331) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID10001331
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIInChI=1S/C20H27N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,13,15,27H,3-5,7,11-12H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
InChIKeyZWFXQRZRIJWDDF-OAHLLOKOSA-N
XLogP2.29
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 725650
[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
4-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225963
5-[(2-methoxy-4-propylphenoxy)methyl]-N-propylfuran-2-carboxamide
CID 2166253
7-methoxy-N-(2-morpholinoethyl)benzofuran-2-carboxamide
CID 6472686
5-methoxy-3-methyl-N-(3-methylbutyl)-2-benzofurancarboxamide
CID 2561213
N-(3,4-dimethoxybenzyl)-1-benzofuran-2-carboxamide
CID 6457308
N-bicyclo[2.2.1]hept-2-yl-7-methoxy-1-benzofuran-2-carboxamide
CID 6471921
N-[2-(3,4-diethoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 8781304

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 10001331) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1.
What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is ZWFXQRZRIJWDDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,13,15,27H,3-5,7,11-12H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1.
What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10001331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).