ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate

C26H36N2O6 — CID 4547725

IUPACethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)CCC(=O)OCC
InChIInChI=1S/C26H36N2O6/c1-4-32-17-9-16-27(24(29)14-15-26(31)33-5-2)20-25(30)28(18-22-10-7-6-8-11-22)19-23-13-12-21(3)34-23/h6-8,10-13H,4-5,9,14-20H2,1-3H3
InChIKeyTXJQSPOGYPKULD-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.72
Rot. Bonds15

About ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate

ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate (PubChem CID 4547725) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate
PubChem CID4547725
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Nameethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)CCC(=O)OCC
InChIInChI=1S/C26H36N2O6/c1-4-32-17-9-16-27(24(29)14-15-26(31)33-5-2)20-25(30)28(18-22-10-7-6-8-11-22)19-23-13-12-21(3)34-23/h6-8,10-13H,4-5,9,14-20H2,1-3H3
InChIKeyTXJQSPOGYPKULD-UHFFFAOYSA-N
XLogP3.72
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

N-benzyl-2-[3-ethoxypropyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773091
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide
CID 3408962
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 42773085
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4163452
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)thiophene-2-carboxamide
CID 4611746
N-(3-ethoxypropyl)-4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4695356
N-(3-ethoxypropyl)-2-methyl-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 5176280
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylpropanamide
CID 4252253
ethyl 4-[[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 3940148
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4140572
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 42773137
2-[3-ethoxypropyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 4028602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate (CID 4547725) is ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate?
The InChIKey is TXJQSPOGYPKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-4-32-17-9-16-27(24(29)14-15-26(31)33-5-2)20-25(30)28(18-22-10-7-6-8-11-22)19-23-13-12-21(3)34-23/h6-8,10-13H,4-5,9,14-20H2,1-3H3.
What are the key properties of ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate?
ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate has a molecular weight of 472.58 g/mol, XLogP of 3.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(3-ethoxypropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4547725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).