2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C26H36N2O6 — CID 6608276

IUPAC2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCOCCO
InChIInChI=1S/C26H36N2O6/c29-14-16-33-15-12-27-24(30)18-21-9-4-5-10-22(17-20-7-2-1-3-8-20)26(32)34-19-23-11-6-13-28(23)25(21)31/h1-5,7-8,21-23,29H,6,9-19H2,(H,27,30)/t21-,22+,23+/m1/s1
InChIKeyIAXBHWCCNYJQQD-VJBWXMMDSA-N
MW472.58 g/mol
LogP1.86
Rot. Bonds9

About 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6608276) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID6608276
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCOCCO
InChIInChI=1S/C26H36N2O6/c29-14-16-33-15-12-27-24(30)18-21-9-4-5-10-22(17-20-7-2-1-3-8-20)26(32)34-19-23-11-6-13-28(23)25(21)31/h1-5,7-8,21-23,29H,6,9-19H2,(H,27,30)/t21-,22+,23+/m1/s1
InChIKeyIAXBHWCCNYJQQD-VJBWXMMDSA-N
XLogP1.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen
CID 143883986
2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607849
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608260
2-[(3S,5E,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 146674550
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607853
2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609006
2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4115749
2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607863
2-[11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4093350
2-[(3S,6R,12R)-12-benzyl-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6605400
N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 6609018
2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4998837

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6608276) is 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCOCCO.
What is the InChIKey of 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is IAXBHWCCNYJQQD-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H36N2O6/c29-14-16-33-15-12-27-24(30)18-21-9-4-5-10-22(17-20-7-2-1-3-8-20)26(32)34-19-23-11-6-13-28(23)25(21)31/h1-5,7-8,21-23,29H,6,9-19H2,(H,27,30)/t21-,22+,23+/m1/s1.
What are the key properties of 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 472.58 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6608276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).