2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C18H32N4O4 — CID 54641634

IUPAC2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@@H]1CO
InChIInChI=1S/C18H32N4O4/c1-13(2)20-18(25)21-15-6-5-14(26-16(15)12-23)11-17(24)19-7-10-22-8-3-4-9-22/h5-6,13-16,23H,3-4,7-12H2,1-2H3,(H,19,24)(H2,20,21,25)/t14-,15+,16-/m1/s1
InChIKeyMSSSXTZXXUODGR-OWCLPIDISA-N
MW368.48 g/mol
LogP-0.02
Rot. Bonds8

About 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 54641634) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID54641634
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@@H]1CO
InChIInChI=1S/C18H32N4O4/c1-13(2)20-18(25)21-15-6-5-14(26-16(15)12-23)11-17(24)19-7-10-22-8-3-4-9-22/h5-6,13-16,23H,3-4,7-12H2,1-2H3,(H,19,24)(H2,20,21,25)/t14-,15+,16-/m1/s1
InChIKeyMSSSXTZXXUODGR-OWCLPIDISA-N
XLogP-0.02
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641014
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
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54641571
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54639234
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54644891
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639751
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639755
2-[(2S,3R,6S)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(cyclohexylmethyl)acetamide
CID 54642389
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-piperidin-1-ylpropanamide
CID 54640922
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide
CID 54639072
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 74579750

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 54641634) is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@@H]1CO.
What is the InChIKey of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is MSSSXTZXXUODGR-OWCLPIDISA-N. The full InChI is InChI=1S/C18H32N4O4/c1-13(2)20-18(25)21-15-6-5-14(26-16(15)12-23)11-17(24)19-7-10-22-8-3-4-9-22/h5-6,13-16,23H,3-4,7-12H2,1-2H3,(H,19,24)(H2,20,21,25)/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 368.48 g/mol, XLogP of -0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 54641634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).