N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C37H51N3O4 — CID 51348452

IUPACN-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C37H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(42)38-27-29-40(3)30-28-39-36(43)33-31-34(41)37(2,44-33)32-24-21-20-22-25-32/h5-6,8-9,11-12,14-15,17-18,20-22,24-25,31H,4,7,10,13,16,19,23,26-30H2,1-3H3,(H,38,42)(H,39,43)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyBGAXKVRDKZXEQE-AAQCHOMXSA-N
MW601.83 g/mol
LogP6.47
Rot. Bonds21

About N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 51348452) has the molecular formula C37H51N3O4 and a molecular weight of 601.83 g/mol. Its IUPAC name is N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID51348452
Molecular FormulaC37H51N3O4
Molecular Weight601.83 g/mol
Exact Mass601.39
IUPAC NameN-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C37H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(42)38-27-29-40(3)30-28-39-36(43)33-31-34(41)37(2,44-33)32-24-21-20-22-25-32/h5-6,8-9,11-12,14-15,17-18,20-22,24-25,31H,4,7,10,13,16,19,23,26-30H2,1-3H3,(H,38,42)(H,39,43)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyBGAXKVRDKZXEQE-AAQCHOMXSA-N
XLogP6.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 51348452) is N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is BGAXKVRDKZXEQE-AAQCHOMXSA-N. The full InChI is InChI=1S/C37H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35(42)38-27-29-40(3)30-28-39-36(43)33-31-34(41)37(2,44-33)32-24-21-20-22-25-32/h5-6,8-9,11-12,14-15,17-18,20-22,24-25,31H,4,7,10,13,16,19,23,26-30H2,1-3H3,(H,38,42)(H,39,43)/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 601.83 g/mol, XLogP of 6.47, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 51348452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).