N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

C21H27N3O5 — CID 118226146

IUPACN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H27N3O5/c1-2-3-5-10-17(13-24(28)15-25)20(26)22-14-23-21(27)19-12-11-18(29-19)16-8-6-4-7-9-16/h4,6-9,11-12,15,17,28H,2-3,5,10,13-14H2,1H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyLGAPOOHXNBODQQ-QGZVFWFLSA-N
MW401.46 g/mol
LogP2.79
Rot. Bonds12

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (PubChem CID 118226146) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
PubChem CID118226146
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H27N3O5/c1-2-3-5-10-17(13-24(28)15-25)20(26)22-14-23-21(27)19-12-11-18(29-19)16-8-6-4-7-9-16/h4,6-9,11-12,15,17,28H,2-3,5,10,13-14H2,1H3,(H,22,26)(H,23,27)/t17-/m1/s1
InChIKeyLGAPOOHXNBODQQ-QGZVFWFLSA-N
XLogP2.79
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
Furan-2-carboxamide deriv., 17
CID 44236903
Furan-2-carboxamide deriv., 19
CID 44236905
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
5-(2-methylpropyl)-N-(2-phenoxyethyl)furan-2-carboxamide
CID 5295624
N-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]furan-2-carboxamide
CID 2713259

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (CID 118226146) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1.
What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The InChIKey is LGAPOOHXNBODQQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-2-3-5-10-17(13-24(28)15-25)20(26)22-14-23-21(27)19-12-11-18(29-19)16-8-6-4-7-9-16/h4,6-9,11-12,15,17,28H,2-3,5,10,13-14H2,1H3,(H,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 118226146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).