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

C24H38N2O6 — CID 162812773

IUPAC[(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccco2)[C@]1(C)CO
InChIInChI=1S/C24H38N2O6/c1-15(2)26-22(30)32-20-9-10-23(3)17(12-21(29)25-13-16-6-5-11-31-16)18(28)7-8-19(23)24(20,4)14-27/h5-6,11,15,17-20,27-28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,30)/t17-,18-,19+,20+,23-,24+/m1/s1
InChIKeyFLGHINKGWHAKOV-DZGUCIICSA-N
MW450.58 g/mol
LogP2.97
Rot. Bonds7

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

[(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate (PubChem CID 162812773) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
PubChem CID162812773
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Name[(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccco2)[C@]1(C)CO
InChIInChI=1S/C24H38N2O6/c1-15(2)26-22(30)32-20-9-10-23(3)17(12-21(29)25-13-16-6-5-11-31-16)18(28)7-8-19(23)24(20,4)14-27/h5-6,11,15,17-20,27-28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,30)/t17-,18-,19+,20+,23-,24+/m1/s1
InChIKeyFLGHINKGWHAKOV-DZGUCIICSA-N
XLogP2.97
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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
[(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,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
[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-(4-methoxyphenyl)carbamate
CID 3296667
[(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,8aR)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
CID 40586327
[(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
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
CID 11885058
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884828

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-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 162812773) is [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCc2ccco2)[C@]1(C)CO.
What is the InChIKey of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate?
The InChIKey is FLGHINKGWHAKOV-DZGUCIICSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-15(2)26-22(30)32-20-9-10-23(3)17(12-21(29)25-13-16-6-5-11-31-16)18(28)7-8-19(23)24(20,4)14-27/h5-6,11,15,17-20,27-28H,7-10,12-14H2,1-4H3,(H,25,29)(H,26,30)/t17-,18-,19+,20+,23-,24+/m1/s1.
What are the key properties of [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate?
[(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate has a molecular weight of 450.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,5S,6R,8aS)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 162812773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).