2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

C24H34N2O6 — CID 5064011

IUPAC2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O
InChIInChI=1S/C24H34N2O6/c1-18(14-27)25-22(28)13-20-11-7-2-3-8-12-23(29)32-17-21(26-24(20)30)16-31-15-19-9-5-4-6-10-19/h2,4-7,9-10,18,20-21,27H,3,8,11-17H2,1H3,(H,25,28)(H,26,30)
InChIKeyOTNHOKIDZMGKCQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP1.86
Rot. Bonds8

About 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 5064011) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
PubChem CID5064011
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
SMILESCC(CO)NC(=O)CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O
InChIInChI=1S/C24H34N2O6/c1-18(14-27)25-22(28)13-20-11-7-2-3-8-12-23(29)32-17-21(26-24(20)30)16-31-15-19-9-5-4-6-10-19/h2,4-7,9-10,18,20-21,27H,3,8,11-17H2,1H3,(H,25,28)(H,26,30)
InChIKeyOTNHOKIDZMGKCQ-UHFFFAOYSA-N
XLogP1.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6609218
2-[(3R,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609088
2-[5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 5086543
2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3338659
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
benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
CID 6609249
2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 4247208
2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607692
N-[(2R)-1-hydroxypropan-2-yl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 6608561
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-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607816
2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609089

Frequently Asked Questions

What is the IUPAC name of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The IUPAC name of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (CID 5064011) is 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The canonical SMILES for 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O.
What is the InChIKey of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
The InChIKey is OTNHOKIDZMGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-18(14-27)25-22(28)13-20-11-7-2-3-8-12-23(29)32-17-21(26-24(20)30)16-31-15-19-9-5-4-6-10-19/h2,4-7,9-10,18,20-21,27H,3,8,11-17H2,1H3,(H,25,28)(H,26,30).
What are the key properties of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?
2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 446.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 5064011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).