2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide

C17H29N3O4 — CID 54645559

IUPAC2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C17H29N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h8-9,12-15,21H,3-7,10-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m1/s1
InChIKeyCZQLLRPONMZMJY-RBSFLKMASA-N
MW339.44 g/mol
LogP0.78
Rot. Bonds5

About 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide

2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide (PubChem CID 54645559) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
PubChem CID54645559
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C17H29N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h8-9,12-15,21H,3-7,10-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m1/s1
InChIKeyCZQLLRPONMZMJY-RBSFLKMASA-N
XLogP0.78
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.78
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

methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54642584
2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
CID 54645541
2-[(2S,5S,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
CID 54645545
N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644837
N-[(2R,3R,6S)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644839
N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639976
N-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645502
2-[(2S,3R,6S)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(cyclohexylmethyl)acetamide
CID 54642389
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641014
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
N-cyclobutyl-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54645426

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide (CID 54645559) is 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide?
The InChIKey is CZQLLRPONMZMJY-RBSFLKMASA-N. The full InChI is InChI=1S/C17H29N3O4/c1-20(2)16(22)10-13-8-9-14(15(11-21)24-13)19-17(23)18-12-6-4-3-5-7-12/h8-9,12-15,21H,3-7,10-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m1/s1.
What are the key properties of 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide?
2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide has a molecular weight of 339.44 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54645559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).