N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide

C18H30N2O4 — CID 54639639

IUPACN-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
SMILESCCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m1/s1
InChIKeyZOKIFIDHVZYURK-OWCLPIDISA-N
MW338.45 g/mol
LogP1.28
Rot. Bonds7

About N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide

N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide (PubChem CID 54639639) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
PubChem CID54639639
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC NameN-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
SMILESCCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m1/s1
InChIKeyZOKIFIDHVZYURK-OWCLPIDISA-N
XLogP1.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 53382631
N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 53382650
1-cyclohexyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638231
1-cyclohexyl-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638234
1-cyclohexyl-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638235
N-[(2R,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide
CID 54639638
methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382549
methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(oxane-4-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382588
1-cyclohexyl-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638232
1-cyclohexyl-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638233
1-cyclohexyl-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638236
1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638237

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?
The IUPAC name of N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide (CID 54639639) is N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide is CCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?
The InChIKey is ZOKIFIDHVZYURK-OWCLPIDISA-N. The full InChI is InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide?
N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide has a molecular weight of 338.45 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide is sourced from PubChem (CID 54639639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).