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

C22H36N2O5 — CID 6608729

IUPAC2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C22H36N2O5/c1-16(2)18-14-29-20(27)10-6-4-3-5-9-17(21(28)23-18)13-19(26)24-22(15-25)11-7-8-12-22/h3,5,16-18,25H,4,6-15H2,1-2H3,(H,23,28)(H,24,26)/t17-,18-/m1/s1
InChIKeyFHWAFXLIRNMCBA-QZTJIDSGSA-N
MW408.54 g/mol
LogP2.23
Rot. Bonds5

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

2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6608729) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID6608729
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C22H36N2O5/c1-16(2)18-14-29-20(27)10-6-4-3-5-9-17(21(28)23-18)13-19(26)24-22(15-25)11-7-8-12-22/h3,5,16-18,25H,4,6-15H2,1-2H3,(H,23,28)(H,24,26)/t17-,18-/m1/s1
InChIKeyFHWAFXLIRNMCBA-QZTJIDSGSA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide with MolForge

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Related Compounds

2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
2-(3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4523732
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-[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
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-propan-2-yl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608765
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190
N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609381
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-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 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) is 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is CC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1.
What is the InChIKey of 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is FHWAFXLIRNMCBA-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-16(2)18-14-29-20(27)10-6-4-3-5-9-17(21(28)23-18)13-19(26)24-22(15-25)11-7-8-12-22/h3,5,16-18,25H,4,6-15H2,1-2H3,(H,23,28)(H,24,26)/t17-,18-/m1/s1.
What are the key properties of 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 408.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6608729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).