N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

C31H31N3O5 — CID 122698986

IUPACN-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESO=CN(CC(CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1
InChIInChI=1S/C31H31N3O5/c35-23-34(38-21-25-12-6-2-7-13-25)20-27(17-16-24-10-4-1-5-11-24)30(36)32-22-33-31(37)29-19-18-28(39-29)26-14-8-3-9-15-26/h1-15,18-19,23,27H,16-17,20-22H2,(H,32,36)(H,33,37)
InChIKeyVUNPXZXTNAJAIO-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.59
Rot. Bonds14

About N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (PubChem CID 122698986) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
PubChem CID122698986
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC NameN-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESO=CN(CC(CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1
InChIInChI=1S/C31H31N3O5/c35-23-34(38-21-25-12-6-2-7-13-25)20-27(17-16-24-10-4-1-5-11-24)30(36)32-22-33-31(37)29-19-18-28(39-29)26-14-8-3-9-15-26/h1-15,18-19,23,27H,16-17,20-22H2,(H,32,36)(H,33,37)
InChIKeyVUNPXZXTNAJAIO-UHFFFAOYSA-N
XLogP4.59
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (CID 122698986) is N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is O=CN(CC(CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1.
What is the InChIKey of N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The InChIKey is VUNPXZXTNAJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c35-23-34(38-21-25-12-6-2-7-13-25)20-27(17-16-24-10-4-1-5-11-24)30(36)32-22-33-31(37)29-19-18-28(39-29)26-14-8-3-9-15-26/h1-15,18-19,23,27H,16-17,20-22H2,(H,32,36)(H,33,37).
What are the key properties of N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 122698986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).