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

C29H36N2O6 — CID 6607853

IUPAC2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCOCCO
InChIInChI=1S/C29H36N2O6/c32-16-18-36-17-15-30-27(33)20-24-13-7-8-14-25(19-22-9-3-1-4-10-22)29(35)37-21-26(31-28(24)34)23-11-5-2-6-12-23/h1-12,24-26,32H,13-21H2,(H,30,33)(H,31,34)/t24-,25+,26-/m1/s1
InChIKeyNVKJSCQABRTKFV-UODIDJSMSA-N
MW508.62 g/mol
LogP2.73
Rot. Bonds10

About 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

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 (PubChem CID 6607853) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID6607853
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCOCCO
InChIInChI=1S/C29H36N2O6/c32-16-18-36-17-15-30-27(33)20-24-13-7-8-14-25(19-22-9-3-1-4-10-22)29(35)37-21-26(31-28(24)34)23-11-5-2-6-12-23/h1-12,24-26,32H,13-21H2,(H,30,33)(H,31,34)/t24-,25+,26-/m1/s1
InChIKeyNVKJSCQABRTKFV-UODIDJSMSA-N
XLogP2.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](c2ccccc2)NC1=O)NCCOCCO.
What is the InChIKey of 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?
The InChIKey is NVKJSCQABRTKFV-UODIDJSMSA-N. The full InChI is InChI=1S/C29H36N2O6/c32-16-18-36-17-15-30-27(33)20-24-13-7-8-14-25(19-22-9-3-1-4-10-22)29(35)37-21-26(31-28(24)34)23-11-5-2-6-12-23/h1-12,24-26,32H,13-21H2,(H,30,33)(H,31,34)/t24-,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.62 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6607853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).