(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C24H34N4O6 — CID 133078270

IUPAC(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CC(O)C2)CC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C24H34N4O6/c1-4-27-9-10-34-20-8-6-5-7-17(20)22(31)26-19(24(33)28-13-16(29)14-28)12-21(30)25-18(23(27)32)11-15(2)3/h5-8,15-16,18-19,29H,4,9-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19+/m1/s1
InChIKeyOHYJDVCDUYNXKA-MOPGFXCFSA-N
MW474.56 g/mol
LogP0.15
Rot. Bonds4

About (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078270) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

Compound Name(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
PubChem CID133078270
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Name(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CC(O)C2)CC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C24H34N4O6/c1-4-27-9-10-34-20-8-6-5-7-17(20)22(31)26-19(24(33)28-13-16(29)14-28)12-21(30)25-18(23(27)32)11-15(2)3/h5-8,15-16,18-19,29H,4,9-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19+/m1/s1
InChIKeyOHYJDVCDUYNXKA-MOPGFXCFSA-N
XLogP0.15
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione with MolForge

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Related Compounds

(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078346
(7R,11S)-5-ethyl-7-(2-methylpropyl)-11-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078171
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155998810
(7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076402
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155995938
(7S,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155995929
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078463
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078114
(7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078772

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The IUPAC name of (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078270) is (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.
What is the SMILES notation for (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The canonical SMILES for (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CC(O)C2)CC(=O)N[C@H](CC(C)C)C1=O.
What is the InChIKey of (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The InChIKey is OHYJDVCDUYNXKA-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-4-27-9-10-34-20-8-6-5-7-17(20)22(31)26-19(24(33)28-13-16(29)14-28)12-21(30)25-18(23(27)32)11-15(2)3/h5-8,15-16,18-19,29H,4,9-14H2,1-3H3,(H,25,30)(H,26,31)/t18-,19+/m1/s1.
What are the key properties of (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 474.56 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).