4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide

C34H51N5O6 — CID 171841678

IUPAC4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide
SMILESCc1nnc(-c2ccc(C(=O)NCCOCCOCCC(=O)NC3CC4(C3)CC(NC(=O)CC(C)(C)CC(C)(C)C)C4)cc2)o1
InChIInChI=1S/C34H51N5O6/c1-23-38-39-31(45-23)25-9-7-24(8-10-25)30(42)35-12-14-44-16-15-43-13-11-28(40)36-26-17-34(18-26)19-27(20-34)37-29(41)21-33(5,6)22-32(2,3)4/h7-10,26-27H,11-22H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyHCFDOIJGQMDKBN-UHFFFAOYSA-N
MW625.81 g/mol
LogP4.59
Rot. Bonds16

About 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide

4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide (PubChem CID 171841678) has the molecular formula C34H51N5O6 and a molecular weight of 625.81 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide
PubChem CID171841678
Molecular FormulaC34H51N5O6
Molecular Weight625.81 g/mol
Exact Mass625.38
IUPAC Name4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide
SMILESCc1nnc(-c2ccc(C(=O)NCCOCCOCCC(=O)NC3CC4(C3)CC(NC(=O)CC(C)(C)CC(C)(C)C)C4)cc2)o1
InChIInChI=1S/C34H51N5O6/c1-23-38-39-31(45-23)25-9-7-24(8-10-25)30(42)35-12-14-44-16-15-43-13-11-28(40)36-26-17-34(18-26)19-27(20-34)37-29(41)21-33(5,6)22-32(2,3)4/h7-10,26-27H,11-22H2,1-6H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyHCFDOIJGQMDKBN-UHFFFAOYSA-N
XLogP4.59
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide (CID 171841678) is 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide is Cc1nnc(-c2ccc(C(=O)NCCOCCOCCC(=O)NC3CC4(C3)CC(NC(=O)CC(C)(C)CC(C)(C)C)C4)cc2)o1.
What is the InChIKey of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The InChIKey is HCFDOIJGQMDKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O6/c1-23-38-39-31(45-23)25-9-7-24(8-10-25)30(42)35-12-14-44-16-15-43-13-11-28(40)36-26-17-34(18-26)19-27(20-34)37-29(41)21-33(5,6)22-32(2,3)4/h7-10,26-27H,11-22H2,1-6H3,(H,35,42)(H,36,40)(H,37,41).
What are the key properties of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide?
4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide has a molecular weight of 625.81 g/mol, XLogP of 4.59, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[2-(3,3,5,5-tetramethylhexanoylamino)spiro[3.3]heptan-6-yl]amino]propoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 171841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).