(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

C21H34N2O5 — CID 6608765

IUPAC(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
SMILESCC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N1
InChIInChI=1S/C21H34N2O5/c1-15(2)18-14-28-20(26)10-6-4-3-5-8-16(21(27)22-18)12-19(25)23-11-7-9-17(23)13-24/h3,5,15-18,24H,4,6-14H2,1-2H3,(H,22,27)/t16-,17+,18-/m1/s1
InChIKeyQXQIIIXEOUJFTH-FGTMMUONSA-N
MW394.51 g/mol
LogP1.79
Rot. Bonds4

About (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

(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 (PubChem CID 6608765) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6608765
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name(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
SMILESCC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N1
InChIInChI=1S/C21H34N2O5/c1-15(2)18-14-28-20(26)10-6-4-3-5-8-16(21(27)22-18)12-19(25)23-11-7-9-17(23)13-24/h3,5,15-18,24H,4,6-14H2,1-2H3,(H,22,27)/t16-,17+,18-/m1/s1
InChIKeyQXQIIIXEOUJFTH-FGTMMUONSA-N
XLogP1.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 5175862
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609351
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 6607947
6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
CID 4687231
8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione
CID 5224778
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
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 3515481
(8R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-15-oxa-6-azaspiro[4.11]hexadec-10-ene-7,14-dione
CID 6608207
2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
CID 6608777
3,13-dibenzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4154881
(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609581

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is QXQIIIXEOUJFTH-FGTMMUONSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-15(2)18-14-28-20(26)10-6-4-3-5-8-16(21(27)22-18)12-19(25)23-11-7-9-17(23)13-24/h3,5,15-18,24H,4,6-14H2,1-2H3,(H,22,27)/t16-,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6608765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).