N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide

C28H37N3O4 — CID 54640668

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m0/s1
InChIKeyOVKJLPKMZNQLNH-JIMJEQGWSA-N
MW479.62 g/mol
LogP3.58
Rot. Bonds9

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide (PubChem CID 54640668) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide
PubChem CID54640668
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m0/s1
InChIKeyOVKJLPKMZNQLNH-JIMJEQGWSA-N
XLogP3.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide (CID 54640668) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide is O=C(C[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is OVKJLPKMZNQLNH-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 479.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 54640668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).