[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

C23H36N2O5S — CID 44716869

IUPAC[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cccs2)[C@]1(C)CO
InChIInChI=1S/C23H36N2O5S/c1-4-24-21(29)30-19-9-10-22(2)16(12-20(28)25-13-15-6-5-11-31-15)17(27)7-8-18(22)23(19,3)14-26/h5-6,11,16-19,26-27H,4,7-10,12-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,17-,18?,19-,22+,23+/m1/s1
InChIKeyCLYDGQKUEAWFEP-AWNMXUFJSA-N
MW452.62 g/mol
LogP3.05
Rot. Bonds7

About [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (PubChem CID 44716869) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
PubChem CID44716869
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Name[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cccs2)[C@]1(C)CO
InChIInChI=1S/C23H36N2O5S/c1-4-24-21(29)30-19-9-10-22(2)16(12-20(28)25-13-15-6-5-11-31-15)17(27)7-8-18(22)23(19,3)14-26/h5-6,11,16-19,26-27H,4,7-10,12-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,17-,18?,19-,22+,23+/m1/s1
InChIKeyCLYDGQKUEAWFEP-AWNMXUFJSA-N
XLogP3.05
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (CID 44716869) is [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is CCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cccs2)[C@]1(C)CO.
What is the InChIKey of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The InChIKey is CLYDGQKUEAWFEP-AWNMXUFJSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-4-24-21(29)30-19-9-10-22(2)16(12-20(28)25-13-15-6-5-11-31-15)17(27)7-8-18(22)23(19,3)14-26/h5-6,11,16-19,26-27H,4,7-10,12-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,17-,18?,19-,22+,23+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate has a molecular weight of 452.62 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is sourced from PubChem (CID 44716869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).