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

C28H28N2O4 — CID 46229150

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-19(22-15-9-4-10-16-22)29-26(31)24-25-27(32)30(18-21-13-7-3-8-14-21)23(28(33-24)34-25)17-20-11-5-2-6-12-20/h2-16,19,23-25,28H,17-18H2,1H3,(H,29,31)/t19?,23-,24+,25+,28+/m0/s1
InChIKeyKSLMYDAALVHEIH-QOTKILGQSA-N
MW456.54 g/mol
LogP3.63
Rot. Bonds7

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

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229150) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229150
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c1-19(22-15-9-4-10-16-22)29-26(31)24-25-27(32)30(18-21-13-7-3-8-14-21)23(28(33-24)34-25)17-20-11-5-2-6-12-20/h2-16,19,23-25,28H,17-18H2,1H3,(H,29,31)/t19?,23-,24+,25+,28+/m0/s1
InChIKeyKSLMYDAALVHEIH-QOTKILGQSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-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-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229150) is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CC(NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)c1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is KSLMYDAALVHEIH-QOTKILGQSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19(22-15-9-4-10-16-22)29-26(31)24-25-27(32)30(18-21-13-7-3-8-14-21)23(28(33-24)34-25)17-20-11-5-2-6-12-20/h2-16,19,23-25,28H,17-18H2,1H3,(H,29,31)/t19?,23-,24+,25+,28+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).