2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

C27H38N2O5 — CID 4172329

IUPAC2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(CC1CC=CCCCCC(=O)OCC(Cc2ccccc2)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C27H38N2O5/c30-20-27(15-9-10-16-27)29-24(31)18-22-13-7-2-1-3-8-14-25(32)34-19-23(28-26(22)33)17-21-11-5-4-6-12-21/h2,4-7,11-12,22-23,30H,1,3,8-10,13-20H2,(H,28,33)(H,29,31)
InChIKeyWJFPHWVRWLAPKB-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.20
Rot. Bonds6

About 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 4172329) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID4172329
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESO=C(CC1CC=CCCCCC(=O)OCC(Cc2ccccc2)NC1=O)NC1(CO)CCCC1
InChIInChI=1S/C27H38N2O5/c30-20-27(15-9-10-16-27)29-24(31)18-22-13-7-2-1-3-8-14-25(32)34-19-23(28-26(22)33)17-21-11-5-4-6-12-21/h2,4-7,11-12,22-23,30H,1,3,8-10,13-20H2,(H,28,33)(H,29,31)
InChIKeyWJFPHWVRWLAPKB-UHFFFAOYSA-N
XLogP3.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.20
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-[5,13-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3338659
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,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-[(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-(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-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609336
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
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476
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)-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 4172329) is 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(CC1CC=CCCCCC(=O)OCC(Cc2ccccc2)NC1=O)NC1(CO)CCCC1.
What is the InChIKey of 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is WJFPHWVRWLAPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c30-20-27(15-9-10-16-27)29-24(31)18-22-13-7-2-1-3-8-14-25(32)34-19-23(28-26(22)33)17-21-11-5-4-6-12-21/h2,4-7,11-12,22-23,30H,1,3,8-10,13-20H2,(H,28,33)(H,29,31).
What are the key properties of 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 470.61 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 4172329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).