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

C27H38N2O6 — CID 3338659

IUPAC2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C27H38N2O6/c30-20-27(14-8-9-15-27)29-24(31)16-22-12-6-1-2-7-13-25(32)35-19-23(28-26(22)33)18-34-17-21-10-4-3-5-11-21/h1,3-6,10-11,22-23,30H,2,7-9,12-20H2,(H,28,33)(H,29,31)
InChIKeyHELGFSOKRJWYGH-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.79
Rot. Bonds8

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

2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 3338659) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID3338659
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C27H38N2O6/c30-20-27(14-8-9-15-27)29-24(31)16-22-12-6-1-2-7-13-25(32)35-19-23(28-26(22)33)18-34-17-21-10-4-3-5-11-21/h1,3-6,10-11,22-23,30H,2,7-9,12-20H2,(H,28,33)(H,29,31)
InChIKeyHELGFSOKRJWYGH-UHFFFAOYSA-N
XLogP2.79
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.79
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-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4172329
2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 5064011
benzyl (3R,6R)-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
CID 6609339
N-[1-(hydroxymethyl)cyclopentyl]-2-[(3S,6R)-3-(1H-indol-3-ylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 6608732
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-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608729
2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4523732
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6607920
2-(5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3439827
(3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608833
2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
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

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-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 3338659) is 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(CC1CC=CCCCC(=O)OCC(COCc2ccccc2)NC1=O)NC1(CO)CCCC1.
What is the InChIKey of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is HELGFSOKRJWYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c30-20-27(14-8-9-15-27)29-24(31)16-22-12-6-1-2-7-13-25(32)35-19-23(28-26(22)33)18-34-17-21-10-4-3-5-11-21/h1,3-6,10-11,22-23,30H,2,7-9,12-20H2,(H,28,33)(H,29,31).
What are the key properties of 2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 486.61 g/mol, XLogP of 2.79, 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-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 3338659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).