N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide

C17H32N4O4 — CID 54641014

IUPACN-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO
InChIInChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m0/s1
InChIKeyLJGUQBBKFZFLJA-SOUVJXGZSA-N
MW356.47 g/mol
LogP-0.16
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54641014) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54641014
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO
InChIInChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m0/s1
InChIKeyLJGUQBBKFZFLJA-SOUVJXGZSA-N
XLogP-0.16
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide
CID 54639387
N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643673
N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643667
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54642877
2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
CID 54645559
methyl 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 54639361
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641737
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54639234
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
CID 54640733
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54642638
N-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645502

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54641014) is N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide is CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is LJGUQBBKFZFLJA-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m0/s1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 356.47 g/mol, XLogP of -0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54641014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).