N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide

C23H41N3O6S — CID 68623318

IUPACN-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C23H41N3O6S/c1-16(2)18(13-20(24)21(27)15-26-33(29,30)17(3)4)14-25-23(28)19-9-6-7-10-22(19)32-12-8-11-31-5/h6-7,9-10,16-18,20-21,26-27H,8,11-15,24H2,1-5H3,(H,25,28)
InChIKeyPOHLXBHEUKYRIT-UHFFFAOYSA-N
MW487.66 g/mol
LogP1.51
Rot. Bonds16

About N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide

N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide (PubChem CID 68623318) has the molecular formula C23H41N3O6S and a molecular weight of 487.66 g/mol. Its IUPAC name is N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
PubChem CID68623318
Molecular FormulaC23H41N3O6S
Molecular Weight487.66 g/mol
Exact Mass487.27
IUPAC NameN-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C23H41N3O6S/c1-16(2)18(13-20(24)21(27)15-26-33(29,30)17(3)4)14-25-23(28)19-9-6-7-10-22(19)32-12-8-11-31-5/h6-7,9-10,16-18,20-21,26-27H,8,11-15,24H2,1-5H3,(H,25,28)
InChIKeyPOHLXBHEUKYRIT-UHFFFAOYSA-N
XLogP1.51
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
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-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480
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-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68624613
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
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-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624233

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide (CID 68623318) is N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide is COCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CNS(=O)(=O)C(C)C)C(C)C.
What is the InChIKey of N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide?
The InChIKey is POHLXBHEUKYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O6S/c1-16(2)18(13-20(24)21(27)15-26-33(29,30)17(3)4)14-25-23(28)19-9-6-7-10-22(19)32-12-8-11-31-5/h6-7,9-10,16-18,20-21,26-27H,8,11-15,24H2,1-5H3,(H,25,28).
What are the key properties of N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide?
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide has a molecular weight of 487.66 g/mol, XLogP of 1.51, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 68623318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).