N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C39H53N3O4 — CID 51348600

IUPACN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C39H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(44)40-29-31-42(3)32-30-41-38(45)35-33-36(43)39(2,46-35)34-26-23-22-24-27-34/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,33H,4,7,10,13,16,19,25,28-32H2,1-3H3,(H,40,44)(H,41,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyNXVIFGAYWMMWNA-YNUSHXQLSA-N
MW627.87 g/mol
LogP7.03
Rot. Bonds22

About N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 51348600) has the molecular formula C39H53N3O4 and a molecular weight of 627.87 g/mol. Its IUPAC name is N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID51348600
Molecular FormulaC39H53N3O4
Molecular Weight627.87 g/mol
Exact Mass627.40
IUPAC NameN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C39H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(44)40-29-31-42(3)32-30-41-38(45)35-33-36(43)39(2,46-35)34-26-23-22-24-27-34/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,33H,4,7,10,13,16,19,25,28-32H2,1-3H3,(H,40,44)(H,41,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyNXVIFGAYWMMWNA-YNUSHXQLSA-N
XLogP7.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 51348600) is N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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\C/C=C\CCC(=O)NCCN(C)CCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is NXVIFGAYWMMWNA-YNUSHXQLSA-N. The full InChI is InChI=1S/C39H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(44)40-29-31-42(3)32-30-41-38(45)35-33-36(43)39(2,46-35)34-26-23-22-24-27-34/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,33H,4,7,10,13,16,19,25,28-32H2,1-3H3,(H,40,44)(H,41,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 627.87 g/mol, XLogP of 7.03, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 51348600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).