2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C22H30N2O6 — CID 6608435

IUPAC2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCCOCCO
InChIInChI=1S/C22H30N2O6/c25-12-14-29-13-11-23-20(26)15-18-9-5-2-6-10-21(27)30-19(16-24-22(18)28)17-7-3-1-4-8-17/h1-5,7-8,18-19,25H,6,9-16H2,(H,23,26)(H,24,28)/t18-,19-/m1/s1
InChIKeyFMCOXFDKGSWFID-RTBURBONSA-N
MW418.49 g/mol
LogP1.26
Rot. Bonds8

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

2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 6608435) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID6608435
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCCOCCO
InChIInChI=1S/C22H30N2O6/c25-12-14-29-13-11-23-20(26)15-18-9-5-2-6-10-21(27)30-19(16-24-22(18)28)17-7-3-1-4-8-17/h1-5,7-8,18-19,25H,6,9-16H2,(H,23,26)(H,24,28)/t18-,19-/m1/s1
InChIKeyFMCOXFDKGSWFID-RTBURBONSA-N
XLogP1.26
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.26
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-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 6608435) is 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCCOCCO.
What is the InChIKey of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is FMCOXFDKGSWFID-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N2O6/c25-12-14-29-13-11-23-20(26)15-18-9-5-2-6-10-21(27)30-19(16-24-22(18)28)17-7-3-1-4-8-17/h1-5,7-8,18-19,25H,6,9-16H2,(H,23,26)(H,24,28)/t18-,19-/m1/s1.
What are the key properties of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 418.49 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 6608435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).