N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C29H51N3O5 — CID 68623767

IUPACN-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C
InChIInChI=1S/C29H51N3O5/c1-7-8-15-29(4,5)28(35)32-20-25(33)24(30)18-22(21(2)3)19-31-27(34)23-13-9-10-14-26(23)37-17-12-11-16-36-6/h9-10,13-14,21-22,24-25,33H,7-8,11-12,15-20,30H2,1-6H3,(H,31,34)(H,32,35)
InChIKeyWYYRRVBEUBPIJR-UHFFFAOYSA-N
MW521.74 g/mol
LogP3.90
Rot. Bonds19

About N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68623767) has the molecular formula C29H51N3O5 and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound NameN-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
PubChem CID68623767
Molecular FormulaC29H51N3O5
Molecular Weight521.74 g/mol
Exact Mass521.38
IUPAC NameN-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C
InChIInChI=1S/C29H51N3O5/c1-7-8-15-29(4,5)28(35)32-20-25(33)24(30)18-22(21(2)3)19-31-27(34)23-13-9-10-14-26(23)37-17-12-11-16-36-6/h9-10,13-14,21-22,24-25,33H,7-8,11-12,15-20,30H2,1-6H3,(H,31,34)(H,32,35)
InChIKeyWYYRRVBEUBPIJR-UHFFFAOYSA-N
XLogP3.90
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.74
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624233
N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624237
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68622903
N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 87519412
N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 11562918

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The IUPAC name of N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68623767) is N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.
What is the SMILES notation for N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The canonical SMILES for N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is CCCCC(C)(C)C(=O)NCC(O)C(N)CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C.
What is the InChIKey of N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The InChIKey is WYYRRVBEUBPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O5/c1-7-8-15-29(4,5)28(35)32-20-25(33)24(30)18-22(21(2)3)19-31-27(34)23-13-9-10-14-26(23)37-17-12-11-16-36-6/h9-10,13-14,21-22,24-25,33H,7-8,11-12,15-20,30H2,1-6H3,(H,31,34)(H,32,35).
What are the key properties of N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 521.74 g/mol, XLogP of 3.90, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68623767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).