2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

C23H32N2O5 — CID 4078725

IUPAC2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
SMILESO=C(CC1CC=CCCCCC(=O)OCCNC1=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C23H32N2O5/c26-17-20(15-18-9-5-4-6-10-18)25-21(27)16-19-11-7-2-1-3-8-12-22(28)30-14-13-24-23(19)29/h2,4-7,9-10,19-20,26H,1,3,8,11-17H2,(H,24,29)(H,25,27)
InChIKeyVYYCHAFJIXRGDK-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.89
Rot. Bonds6

About 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (PubChem CID 4078725) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
PubChem CID4078725
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
SMILESO=C(CC1CC=CCCCCC(=O)OCCNC1=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C23H32N2O5/c26-17-20(15-18-9-5-4-6-10-18)25-21(27)16-19-11-7-2-1-3-8-12-22(28)30-14-13-24-23(19)29/h2,4-7,9-10,19-20,26H,1,3,8,11-17H2,(H,24,29)(H,25,27)
InChIKeyVYYCHAFJIXRGDK-UHFFFAOYSA-N
XLogP1.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,6R)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609572
2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609614
2-(7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 3658698
2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608615
2-(11-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4559385
N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide
CID 3539752
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2S,6R)-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 6608160
2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609426
2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608633
2-[(6R)-3,3-dimethyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609506
2-[(3R,14S)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609514
2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607763

Frequently Asked Questions

What is the IUPAC name of 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The IUPAC name of 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (CID 4078725) is 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.
What is the SMILES notation for 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The canonical SMILES for 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is O=C(CC1CC=CCCCCC(=O)OCCNC1=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
The InChIKey is VYYCHAFJIXRGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c26-17-20(15-18-9-5-4-6-10-18)25-21(27)16-19-11-7-2-1-3-8-12-22(28)30-14-13-24-23(19)29/h2,4-7,9-10,19-20,26H,1,3,8,11-17H2,(H,24,29)(H,25,27).
What are the key properties of 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?
2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide has a molecular weight of 416.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 4078725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).