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

C25H30N2O4 — CID 46229181

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-26-23(28)21-22-24(29)27(16-19-11-7-4-8-12-19)20(25(30-21)31-22)15-18-9-5-3-6-10-18/h3-12,17,20-22,25H,13-16H2,1-2H3,(H,26,28)/t20-,21+,22+,25+/m0/s1
InChIKeyNQKZULPLCCHBGD-IYXIZZNPSA-N
MW422.53 g/mol
LogP2.91
Rot. Bonds8

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

(1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229181) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-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-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229181
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-26-23(28)21-22-24(29)27(16-19-11-7-4-8-12-19)20(25(30-21)31-22)15-18-9-5-3-6-10-18/h3-12,17,20-22,25H,13-16H2,1-2H3,(H,26,28)/t20-,21+,22+,25+/m0/s1
InChIKeyNQKZULPLCCHBGD-IYXIZZNPSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229181) is (1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CC(C)CCNC(=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-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is NQKZULPLCCHBGD-IYXIZZNPSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)13-14-26-23(28)21-22-24(29)27(16-19-11-7-4-8-12-19)20(25(30-21)31-22)15-18-9-5-3-6-10-18/h3-12,17,20-22,25H,13-16H2,1-2H3,(H,26,28)/t20-,21+,22+,25+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.91, 8 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-N-(3-methylbutyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).