N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide

C18H31N3O4 — CID 53382650

IUPACN-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16-/m1/s1
InChIKeyKRKFLLVHIFIBNR-OWCLPIDISA-N
MW353.46 g/mol
LogP1.22
Rot. Bonds7

About N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 53382650) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID53382650
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC NameN-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16-/m1/s1
InChIKeyKRKFLLVHIFIBNR-OWCLPIDISA-N
XLogP1.22
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 53382650) is N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide is CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@@H]1CO.
What is the InChIKey of N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is KRKFLLVHIFIBNR-OWCLPIDISA-N. The full InChI is InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16-/m1/s1.
What are the key properties of N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 353.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 53382650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).