(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C26H32N2O5 — CID 46228981

IUPAC(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C26H32N2O5/c1-18(2)13-21(17-29)28(15-20-11-7-4-8-12-20)26(31)24-23-25(30)27(16-22(32-23)33-24)14-19-9-5-3-6-10-19/h3-12,18,21-24,29H,13-17H2,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyQZTWSCINKSLLDN-CJRSTVEYSA-N
MW452.55 g/mol
LogP2.57
Rot. Bonds9

About (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46228981) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46228981
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C26H32N2O5/c1-18(2)13-21(17-29)28(15-20-11-7-4-8-12-20)26(31)24-23-25(30)27(16-22(32-23)33-24)14-19-9-5-3-6-10-19/h3-12,18,21-24,29H,13-17H2,1-2H3/t21-,22-,23+,24+/m0/s1
InChIKeyQZTWSCINKSLLDN-CJRSTVEYSA-N
XLogP2.57
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46228981) is (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is QZTWSCINKSLLDN-CJRSTVEYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(2)13-21(17-29)28(15-20-11-7-4-8-12-20)26(31)24-23-25(30)27(16-22(32-23)33-24)14-19-9-5-3-6-10-19/h3-12,18,21-24,29H,13-17H2,1-2H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-N,3-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46228981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).