N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide

C29H59N3O4 — CID 163857129

IUPACN-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide
SMILESCC(C)N(CCOCCCNC(=O)C(C)(C)CCOC(C)(C)CCN)C(=O)C(C)(C)CCC(C)(C)C
InChIInChI=1S/C29H59N3O4/c1-23(2)32(25(34)28(8,9)14-13-26(3,4)5)19-22-35-20-12-18-31-24(33)27(6,7)16-21-36-29(10,11)15-17-30/h23H,12-22,30H2,1-11H3,(H,31,33)
InChIKeyOZGJSTQPXCQFJQ-UHFFFAOYSA-N
MW513.81 g/mol
LogP5.16
Rot. Bonds18

About N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide

N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide (PubChem CID 163857129) has the molecular formula C29H59N3O4 and a molecular weight of 513.81 g/mol. Its IUPAC name is N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide.

Molecular Properties

Compound NameN-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide
PubChem CID163857129
Molecular FormulaC29H59N3O4
Molecular Weight513.81 g/mol
Exact Mass513.45
IUPAC NameN-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide
SMILESCC(C)N(CCOCCCNC(=O)C(C)(C)CCOC(C)(C)CCN)C(=O)C(C)(C)CCC(C)(C)C
InChIInChI=1S/C29H59N3O4/c1-23(2)32(25(34)28(8,9)14-13-26(3,4)5)19-22-35-20-12-18-31-24(33)27(6,7)16-21-36-29(10,11)15-17-30/h23H,12-22,30H2,1-11H3,(H,31,33)
InChIKeyOZGJSTQPXCQFJQ-UHFFFAOYSA-N
XLogP5.16
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide with MolForge

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Related Compounds

N-(2-aminoethyl)-2,2-dimethyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutanamide
CID 129027495
N-[2-(tert-butylamino)ethyl]-2,2-dimethyl-4-(2,5,5-trimethylhexan-2-yloxy)butanamide
CID 134174558
2,2-dimethyl-4-[2-methyl-4-[methyl(propan-2-yl)amino]butan-2-yl]oxy-N-(2-propan-2-yloxyethyl)butanamide
CID 176678896
N-butyl-4-[4-[[2,2-dimethyl-4-(2-methyl-4-propoxybutan-2-yl)oxybutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 162756252
4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2,2-dimethyl-N-pentylbutanamide;methanol
CID 168959673
3-amino-2,2-dimethyl-N-(3-propan-2-yloxypropyl)propanamide
CID 81484725
2,2-dimethyl-N-[3-[3-(propan-2-ylamino)propoxy]propyl]propanamide
CID 170038260
N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide
CID 156749734
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
2,2,5,5-tetramethyl-N-(2-methylsulfonylethyl)hexanamide
CID 130266058
2,2-dimethyl-N-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]-4-(2-methylpentan-2-yloxy)butanamide;ethane
CID 162756506
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide?
The IUPAC name of N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide (CID 163857129) is N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide.
What is the SMILES notation for N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide?
The canonical SMILES for N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide is CC(C)N(CCOCCCNC(=O)C(C)(C)CCOC(C)(C)CCN)C(=O)C(C)(C)CCC(C)(C)C.
What is the InChIKey of N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide?
The InChIKey is OZGJSTQPXCQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N3O4/c1-23(2)32(25(34)28(8,9)14-13-26(3,4)5)19-22-35-20-12-18-31-24(33)27(6,7)16-21-36-29(10,11)15-17-30/h23H,12-22,30H2,1-11H3,(H,31,33).
What are the key properties of N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide?
N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide has a molecular weight of 513.81 g/mol, XLogP of 5.16, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 163857129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).