[(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

C27H36N2O5S — CID 163101672

IUPAC[(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
SMILESC[C@]1(CO)[C@@H]2CC[C@@H](O)[C@@H](CC(=O)NCc3cccs3)[C@]2(C)CC[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C27H36N2O5S/c1-26-13-12-23(34-25(33)29-18-7-4-3-5-8-18)27(2,17-30)22(26)11-10-21(31)20(26)15-24(32)28-16-19-9-6-14-35-19/h3-9,14,20-23,30-31H,10-13,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyRYDZNUGXDKWIID-STCUNNHWSA-N
MW500.66 g/mol
LogP4.56
Rot. Bonds7

About [(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

[(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 (PubChem CID 163101672) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163101672
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name[(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
SMILESC[C@]1(CO)[C@@H]2CC[C@@H](O)[C@@H](CC(=O)NCc3cccs3)[C@]2(C)CC[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C27H36N2O5S/c1-26-13-12-23(34-25(33)29-18-7-4-3-5-8-18)27(2,17-30)22(26)11-10-21(31)20(26)15-24(32)28-16-19-9-6-14-35-19/h3-9,14,20-23,30-31H,10-13,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22-,23-,26+,27+/m1/s1
InChIKeyRYDZNUGXDKWIID-STCUNNHWSA-N
XLogP4.56
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[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,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,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)-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-(4-methoxyphenyl)carbamate
CID 23955824
[(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,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,6R)-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-(3,4-dichlorophenyl)carbamate
CID 44717007
2-[(3R,4aR,6aR,7S,8R,10bR)-3-benzyl-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 23872016
[(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
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-phenoxyphenyl)carbamate
CID 23757048
2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 11884946

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]1(CO)[C@@H]2CC[C@@H](O)[C@@H](CC(=O)NCc3cccs3)[C@]2(C)CC[C@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is RYDZNUGXDKWIID-STCUNNHWSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-26-13-12-23(34-25(33)29-18-7-4-3-5-8-18)27(2,17-30)22(26)11-10-21(31)20(26)15-24(32)28-16-19-9-6-14-35-19/h3-9,14,20-23,30-31H,10-13,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-,22-,23-,26+,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 500.66 g/mol, XLogP of 4.56, 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,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 is sourced from PubChem (CID 163101672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).