2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide

C22H26N4O4 — CID 54640453

IUPAC2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChIKeyOPJMBNVAUHUOES-AABGKKOBSA-N
MW410.47 g/mol
LogP0.57
Rot. Bonds9

About 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54640453) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID54640453
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChIKeyOPJMBNVAUHUOES-AABGKKOBSA-N
XLogP0.57
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54640453) is 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide is O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1.
What is the InChIKey of 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is OPJMBNVAUHUOES-AABGKKOBSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1.
What are the key properties of 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).