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

C26H32N2O5 — CID 46229198

IUPAC(1R,4S,5R,7R)-3,4-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)NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C26H32N2O5/c1-17(2)13-20(16-29)27-24(30)22-23-25(31)28(15-19-11-7-4-8-12-19)21(26(32-22)33-23)14-18-9-5-3-6-10-18/h3-12,17,20-23,26,29H,13-16H2,1-2H3,(H,27,30)/t20-,21-,22+,23+,26+/m0/s1
InChIKeyYZRBDOPVWVBWRR-NDRZJSJOSA-N
MW452.55 g/mol
LogP2.27
Rot. Bonds9

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

(1R,4S,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229198) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-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,4S,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229198
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(1R,4S,5R,7R)-3,4-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)NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C26H32N2O5/c1-17(2)13-20(16-29)27-24(30)22-23-25(31)28(15-19-11-7-4-8-12-19)21(26(32-22)33-23)14-18-9-5-3-6-10-18/h3-12,17,20-23,26,29H,13-16H2,1-2H3,(H,27,30)/t20-,21-,22+,23+,26+/m0/s1
InChIKeyYZRBDOPVWVBWRR-NDRZJSJOSA-N
XLogP2.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5R,7R)-3,4-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,4S,5R,7R)-3,4-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,4S,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229198) is (1R,4S,5R,7R)-3,4-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,4S,5R,7R)-3,4-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,4S,5R,7R)-3,4-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)NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-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 YZRBDOPVWVBWRR-NDRZJSJOSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17(2)13-20(16-29)27-24(30)22-23-25(31)28(15-19-11-7-4-8-12-19)21(26(32-22)33-23)14-18-9-5-3-6-10-18/h3-12,17,20-23,26,29H,13-16H2,1-2H3,(H,27,30)/t20-,21-,22+,23+,26+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-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 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-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 46229198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).