N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide

C49H98N2O5 — CID 170124030

IUPACN-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide
SMILESCCCCCCC(CCCCC)CCC(C)(C)OCCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CC(C)CCC
InChIInChI=1S/C49H98N2O5/c1-17-20-22-24-27-41(26-23-21-18-2)28-29-49(15,16)56-31-30-48(13,14)43(53)51-35-47(11,12)39-55-38-46(9,10)34-50-42(52)33-45(7,8)37-54-36-44(5,6)32-40(4)25-19-3/h40-41H,17-39H2,1-16H3,(H,50,52)(H,51,53)
InChIKeyYBFRHQZZJSBUJW-UHFFFAOYSA-N
MW795.33 g/mol
LogP12.73
Rot. Bonds35

About N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide

N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide (PubChem CID 170124030) has the molecular formula C49H98N2O5 and a molecular weight of 795.33 g/mol. Its IUPAC name is N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide.

Molecular Properties

Compound NameN-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide
PubChem CID170124030
Molecular FormulaC49H98N2O5
Molecular Weight795.33 g/mol
Exact Mass794.75
IUPAC NameN-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide
SMILESCCCCCCC(CCCCC)CCC(C)(C)OCCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CC(C)CCC
InChIInChI=1S/C49H98N2O5/c1-17-20-22-24-27-41(26-23-21-18-2)28-29-49(15,16)56-31-30-48(13,14)43(53)51-35-47(11,12)39-55-38-46(9,10)34-50-42(52)33-45(7,8)37-54-36-44(5,6)32-40(4)25-19-3/h40-41H,17-39H2,1-16H3,(H,50,52)(H,51,53)
InChIKeyYBFRHQZZJSBUJW-UHFFFAOYSA-N
XLogP12.73
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.33
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane
CID 171557359
N-[3-[3-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
CID 170210594
N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2,2-dimethyl-N-pentylbutanamide;methanol
CID 168959673
methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170014652
N-[2-methyl-4-(2-methyl-5-propylnonan-2-yl)oxybutan-2-yl]acetamide
CID 139395323
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
(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
CID 170966672
4-[4-(2,2-dimethylpropylamino)-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethyl-N-[2,2,4-trimethyl-4-(propan-2-ylamino)pentyl]butanamide;ethane;molecular hydrogen
CID 168959616
N-(2-methoxyethyl)-2,2-dimethyl-4-[2-methyl-1-(pentanoylamino)propan-2-yl]oxybutanamide
CID 156710702
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
CID 171529103

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide?
The IUPAC name of N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide (CID 170124030) is N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide.
What is the SMILES notation for N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide?
The canonical SMILES for N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide is CCCCCCC(CCCCC)CCC(C)(C)OCCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CC(C)CCC.
What is the InChIKey of N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide?
The InChIKey is YBFRHQZZJSBUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O5/c1-17-20-22-24-27-41(26-23-21-18-2)28-29-49(15,16)56-31-30-48(13,14)43(53)51-35-47(11,12)39-55-38-46(9,10)34-50-42(52)33-45(7,8)37-54-36-44(5,6)32-40(4)25-19-3/h40-41H,17-39H2,1-16H3,(H,50,52)(H,51,53).
What are the key properties of N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide?
N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide has a molecular weight of 795.33 g/mol, XLogP of 12.73, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[3,3-dimethyl-4-(2,2,4-trimethylheptoxy)butanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-2,2-dimethyl-4-(2-methyl-5-pentylundecan-2-yl)oxybutanamide is sourced from PubChem (CID 170124030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).