N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide

C37H52N2O8 — CID 176953313

IUPACN-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide
SMILESCCC(=O)CCOCC(COCCC(=O)CC)(COCCC(=O)C(C)C)NC(=O)c1ccc(C2=NCC=C(C(=O)C(C)C)C=C2)cc1
InChIInChI=1S/C37H52N2O8/c1-7-31(40)16-20-45-23-37(24-46-21-17-32(41)8-2,25-47-22-18-34(42)26(3)4)39-36(44)30-11-9-28(10-12-30)33-14-13-29(15-19-38-33)35(43)27(5)6/h9-15,26-27H,7-8,16-25H2,1-6H3,(H,39,44)
InChIKeyVPEUBILGOSNNIS-UHFFFAOYSA-N
MW652.83 g/mol
LogP5.07
Rot. Bonds23

About N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide

N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide (PubChem CID 176953313) has the molecular formula C37H52N2O8 and a molecular weight of 652.83 g/mol. Its IUPAC name is N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide
PubChem CID176953313
Molecular FormulaC37H52N2O8
Molecular Weight652.83 g/mol
Exact Mass652.37
IUPAC NameN-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide
SMILESCCC(=O)CCOCC(COCCC(=O)CC)(COCCC(=O)C(C)C)NC(=O)c1ccc(C2=NCC=C(C(=O)C(C)C)C=C2)cc1
InChIInChI=1S/C37H52N2O8/c1-7-31(40)16-20-45-23-37(24-46-21-17-32(41)8-2,25-47-22-18-34(42)26(3)4)39-36(44)30-11-9-28(10-12-30)33-14-13-29(15-19-38-33)35(43)27(5)6/h9-15,26-27H,7-8,16-25H2,1-6H3,(H,39,44)
InChIKeyVPEUBILGOSNNIS-UHFFFAOYSA-N
XLogP5.07
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide?
The IUPAC name of N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide (CID 176953313) is N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide.
What is the SMILES notation for N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide?
The canonical SMILES for N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide is CCC(=O)CCOCC(COCCC(=O)CC)(COCCC(=O)C(C)C)NC(=O)c1ccc(C2=NCC=C(C(=O)C(C)C)C=C2)cc1.
What is the InChIKey of N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide?
The InChIKey is VPEUBILGOSNNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O8/c1-7-31(40)16-20-45-23-37(24-46-21-17-32(41)8-2,25-47-22-18-34(42)26(3)4)39-36(44)30-11-9-28(10-12-30)33-14-13-29(15-19-38-33)35(43)27(5)6/h9-15,26-27H,7-8,16-25H2,1-6H3,(H,39,44).
What are the key properties of N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide?
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide has a molecular weight of 652.83 g/mol, XLogP of 5.07, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide is sourced from PubChem (CID 176953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).