[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

C25H38N2O5 — CID 162803266

IUPAC[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccccc2)[C@]1(C)CO
InChIInChI=1S/C25H38N2O5/c1-4-26-23(31)32-21-12-13-24(2)18(19(29)10-11-20(24)25(21,3)16-28)14-22(30)27-15-17-8-6-5-7-9-17/h5-9,18-21,28-29H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)/t18-,19-,20+,21+,24-,25+/m1/s1
InChIKeyGRNHXBHXQBSANN-AEQMUBOASA-N
MW446.59 g/mol
LogP2.99
Rot. Bonds7

About [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (PubChem CID 162803266) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
PubChem CID162803266
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccccc2)[C@]1(C)CO
InChIInChI=1S/C25H38N2O5/c1-4-26-23(31)32-21-12-13-24(2)18(19(29)10-11-20(24)25(21,3)16-28)14-22(30)27-15-17-8-6-5-7-9-17/h5-9,18-21,28-29H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)/t18-,19-,20+,21+,24-,25+/m1/s1
InChIKeyGRNHXBHXQBSANN-AEQMUBOASA-N
XLogP2.99
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate with MolForge

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Related Compounds

[(1R,2R,4aR,5S,6R,8aR)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884692
[(1R,2R,4aR,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884810
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884693
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716865
[(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
[(1R,2R,4aR,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884844
[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
CID 11884761
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 162936764
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
CID 44716877
2-[(1S,2R,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716974
[(1R,2R,4aR,5S,6R,8aR)-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-phenylcarbamate
CID 163101672
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716870

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The IUPAC name of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (CID 162803266) is [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.
What is the SMILES notation for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The canonical SMILES for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccccc2)[C@]1(C)CO.
What is the InChIKey of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The InChIKey is GRNHXBHXQBSANN-AEQMUBOASA-N. The full InChI is InChI=1S/C25H38N2O5/c1-4-26-23(31)32-21-12-13-24(2)18(19(29)10-11-20(24)25(21,3)16-28)14-22(30)27-15-17-8-6-5-7-9-17/h5-9,18-21,28-29H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)/t18-,19-,20+,21+,24-,25+/m1/s1.
What are the key properties of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate has a molecular weight of 446.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is sourced from PubChem (CID 162803266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).