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

C23H38N2O5 — CID 4523732

IUPAC2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)(C)C1COC(=O)CCCC=CCC(CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C23H38N2O5/c1-22(2,3)18-15-30-20(28)11-7-5-4-6-10-17(21(29)24-18)14-19(27)25-23(16-26)12-8-9-13-23/h4,6,17-18,26H,5,7-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyDGPNQFXATZWPMA-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.62
Rot. Bonds4

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

2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 4523732) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID4523732
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)(C)C1COC(=O)CCCC=CCC(CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C23H38N2O5/c1-22(2,3)18-15-30-20(28)11-7-5-4-6-10-17(21(29)24-18)14-19(27)25-23(16-26)12-8-9-13-23/h4,6,17-18,26H,5,7-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyDGPNQFXATZWPMA-UHFFFAOYSA-N
XLogP2.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.62
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-[(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-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6607894
2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
2-(5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 3439827
2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4172329
2-[(3S,6R)-3-tert-butyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609231
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-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190
2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 4523732) is 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide is CC(C)(C)C1COC(=O)CCCC=CCC(CC(=O)NC2(CO)CCCC2)C(=O)N1.
What is the InChIKey of 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is DGPNQFXATZWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-22(2,3)18-15-30-20(28)11-7-5-4-6-10-17(21(29)24-18)14-19(27)25-23(16-26)12-8-9-13-23/h4,6,17-18,26H,5,7-16H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 4523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).