2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C30H38N2O6 — CID 4115749

IUPAC2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(c2ccccc2)NC1=O)NCCOCCO
InChIInChI=1S/C30H38N2O6/c33-17-19-37-18-16-31-28(34)21-25-14-8-3-9-15-26(20-23-10-4-1-5-11-23)30(36)38-22-27(32-29(25)35)24-12-6-2-7-13-24/h1-8,10-13,25-27,33H,9,14-22H2,(H,31,34)(H,32,35)
InChIKeyHRGXFMPZOPMAMM-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.12
Rot. Bonds10

About 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 4115749) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID4115749
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(c2ccccc2)NC1=O)NCCOCCO
InChIInChI=1S/C30H38N2O6/c33-17-19-37-18-16-31-28(34)21-25-14-8-3-9-15-26(20-23-10-4-1-5-11-23)30(36)38-22-27(32-29(25)35)24-12-6-2-7-13-24/h1-8,10-13,25-27,33H,9,14-22H2,(H,31,34)(H,32,35)
InChIKeyHRGXFMPZOPMAMM-UHFFFAOYSA-N
XLogP3.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.12
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-[(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-[(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-[(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-[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
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-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609149
2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608721
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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 4115749) is 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(c2ccccc2)NC1=O)NCCOCCO.
What is the InChIKey of 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is HRGXFMPZOPMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c33-17-19-37-18-16-31-28(34)21-25-14-8-3-9-15-26(20-23-10-4-1-5-11-23)30(36)38-22-27(32-29(25)35)24-12-6-2-7-13-24/h1-8,10-13,25-27,33H,9,14-22H2,(H,31,34)(H,32,35).
What are the key properties of 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 522.64 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 4115749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).