2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C25H36N2O6 — CID 6608239

IUPAC2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC1(C)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NCCOCCO)C(=O)N1
InChIInChI=1S/C25H36N2O6/c1-25(2)18-33-24(31)21(16-19-8-4-3-5-9-19)11-7-6-10-20(23(30)27-25)17-22(29)26-12-14-32-15-13-28/h3-9,20-21,28H,10-18H2,1-2H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1
InChIKeyGTKZOJRSIPSMNH-NHCUHLMSSA-N
MW460.57 g/mol
LogP1.76
Rot. Bonds9

About 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6608239) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID6608239
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC1(C)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NCCOCCO)C(=O)N1
InChIInChI=1S/C25H36N2O6/c1-25(2)18-33-24(31)21(16-19-8-4-3-5-9-19)11-7-6-10-20(23(30)27-25)17-22(29)26-12-14-32-15-13-28/h3-9,20-21,28H,10-18H2,1-2H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1
InChIKeyGTKZOJRSIPSMNH-NHCUHLMSSA-N
XLogP1.76
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4064309
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-[(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-[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,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-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4115749
2-[(2S,3S,6R,11R)-11-benzyl-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608358
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
2-(13-benzyl-3,3-dimethyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4598607
2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6608258
benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate
CID 6607883
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6608239) is 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is CC1(C)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NCCOCCO)C(=O)N1.
What is the InChIKey of 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is GTKZOJRSIPSMNH-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-25(2)18-33-24(31)21(16-19-8-4-3-5-9-19)11-7-6-10-20(23(30)27-25)17-22(29)26-12-14-32-15-13-28/h3-9,20-21,28H,10-18H2,1-2H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1.
What are the key properties of 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 460.57 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6608239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).