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

C38H65N5O6 — CID 178135500

IUPAC2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide
SMILESCC.CC.CCC(=O)NC1CC2(C1)CC(NC(=O)CCOCCOCCNC(=O)c1ccc(-c3nnc(C)o3)cc1)C2.CCCC(C)(C)C
InChIInChI=1S/C27H37N5O6.C7H16.2C2H6/c1-3-23(33)29-21-14-27(15-21)16-22(17-27)30-24(34)8-10-36-12-13-37-11-9-28-25(35)19-4-6-20(7-5-19)26-32-31-18(2)38-26;1-5-6-7(2,3)4;2*1-2/h4-7,21-22H,3,8-17H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);5-6H2,1-4H3;2*1-2H3
InChIKeyVVBBVYSMECNIAZ-UHFFFAOYSA-N
MW687.97 g/mol
LogP7.04
Rot. Bonds15

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

2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide (PubChem CID 178135500) has the molecular formula C38H65N5O6 and a molecular weight of 687.97 g/mol. Its IUPAC name is 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide
PubChem CID178135500
Molecular FormulaC38H65N5O6
Molecular Weight687.97 g/mol
Exact Mass687.49
IUPAC Name2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide
SMILESCC.CC.CCC(=O)NC1CC2(C1)CC(NC(=O)CCOCCOCCNC(=O)c1ccc(-c3nnc(C)o3)cc1)C2.CCCC(C)(C)C
InChIInChI=1S/C27H37N5O6.C7H16.2C2H6/c1-3-23(33)29-21-14-27(15-21)16-22(17-27)30-24(34)8-10-36-12-13-37-11-9-28-25(35)19-4-6-20(7-5-19)26-32-31-18(2)38-26;1-5-6-7(2,3)4;2*1-2/h4-7,21-22H,3,8-17H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);5-6H2,1-4H3;2*1-2H3
InChIKeyVVBBVYSMECNIAZ-UHFFFAOYSA-N
XLogP7.04
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.97
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide with MolForge

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Related Compounds

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
N-[2-[2-(2-formamidoethoxy)ethoxy]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide;2,2,4,4-tetramethylhexane
CID 171841582
N-cyclopropyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 110693154
tert-butyl N-[2-[2-[2-[2-[[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 178135860
N-[(2-hydroxycyclopentyl)methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111540657
N-(2-methoxyethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605172
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078798
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 111912208
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-cyclopropyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078792
tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide
CID 178135664
N-(3-ethoxypropyl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 17493586

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide (CID 178135500) is 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide is CC.CC.CCC(=O)NC1CC2(C1)CC(NC(=O)CCOCCOCCNC(=O)c1ccc(-c3nnc(C)o3)cc1)C2.CCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide?
The InChIKey is VVBBVYSMECNIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6.C7H16.2C2H6/c1-3-23(33)29-21-14-27(15-21)16-22(17-27)30-24(34)8-10-36-12-13-37-11-9-28-25(35)19-4-6-20(7-5-19)26-32-31-18(2)38-26;1-5-6-7(2,3)4;2*1-2/h4-7,21-22H,3,8-17H2,1-2H3,(H,28,35)(H,29,33)(H,30,34);5-6H2,1-4H3;2*1-2H3.
What are the key properties of 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide?
2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide has a molecular weight of 687.97 g/mol, XLogP of 7.04, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentane;ethane;4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[2-[2-[3-oxo-3-[[6-(propanoylamino)spiro[3.3]heptan-2-yl]amino]propoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 178135500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).