N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide

About N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide

N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide (PubChem CID 54641991) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound Name	N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide
PubChem CID	54641991
Molecular Formula	C20H25ClN2O4
Molecular Weight	392.88 g/mol
Exact Mass	392.15
IUPAC Name	N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide
SMILES	O=C(C[C@H]1C=C[C@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1
InChI	InChI=1S/C20H25ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-8,13,16-18,24H,1-2,9-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1
InChIKey	VVSVMEYPFLDZJY-FGTMMUONSA-N
XLogP	1.95
TPSA	87.66 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.88
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide?

The IUPAC name of N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide (CID 54641991) is N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide.

What is the SMILES notation for N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide?

The canonical SMILES for N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide is O=C(C[C@H]1C=C[C@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide?

The InChIKey is VVSVMEYPFLDZJY-FGTMMUONSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-8,13,16-18,24H,1-2,9-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1.

What are the key properties of N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide?

N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide has a molecular weight of 392.88 g/mol, XLogP of 1.95, 8 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-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 54641991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).